首页 > 最新文献

E-journal of Surface Science and Nanotechnology最新文献

英文 中文
Preface for the Special Issue of ALC’22 ALC'22 特刊序言
IF 0.7 Q4 Engineering Pub Date : 2023-12-07 DOI: 10.1380/ejssnt.2023-069
H. Shigekawa, Hiroshi Daimon, Hiroki Hibino
{"title":"Preface for the Special Issue of ALC’22","authors":"H. Shigekawa, Hiroshi Daimon, Hiroki Hibino","doi":"10.1380/ejssnt.2023-069","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-069","url":null,"abstract":"","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2023-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138594308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Emerging Trends of Nanotechnology-Based Advanced Cosmeceuticals 基于纳米技术的高级药用化妆品的新趋势
IF 0.7 Q4 Engineering Pub Date : 2023-12-02 DOI: 10.1380/ejssnt.2023-068
U. Awan, R. Saeed, Hammad Ismail, Sheikh Zain Ul Abidin, Joham Sarfraz Ali, Muhammad Zeeshan Bhatti
{"title":"Emerging Trends of Nanotechnology-Based Advanced Cosmeceuticals","authors":"U. Awan, R. Saeed, Hammad Ismail, Sheikh Zain Ul Abidin, Joham Sarfraz Ali, Muhammad Zeeshan Bhatti","doi":"10.1380/ejssnt.2023-068","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-068","url":null,"abstract":"","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2023-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138606925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Surface Facet Effect on the Adsorption of Iodine and Astatine on Gold Surface 表面小面效应对金表面碘和砹吸附的影响
Q4 Engineering Pub Date : 2023-10-19 DOI: 10.1380/ejssnt.2023-067
Jeffrey Tanudji, Susan M. Aspera, Hideaki Kasai, Michio Okada, Tetsuo Ogawa, Hiroshi Nakanishi
We have performed first principles calculation study based on density functional theory on the adsorption of iodine and astatine on Au(111) and Au(211), including spin-orbit coupling (SOC) effects in some calculations. These surfaces are the dominant surface termination to represent a face-centered cubic nanoparticle. We found that both iodine and astatine adsorb stronger on the edge-bridge site of the Au(211) surface than on the flat Au(111) surface by about 0.2 eV. This result also makes the adsorbate less likely to diffuse after adsorption on the (211) surface as compared to the (111) surface. Additionally, we found that SOC effects, usually a necessity when considering heavy elements, are not significant in these cases, as can be seen by the energy and geometric data. Finally, we found the difference in adsorption energy between iodine and astatine on gold surface can be expected due to the presence of 4f electrons in astatine, which is not present in iodine. The 4f electrons offer less shielding of the nucleus, making the valence electrons of astatine closer to the nucleus, and therefore a smaller atomic radius. This information is useful both for experimental verification and future developments of gold nanoparticles for radiotherapy.
本文基于密度泛函理论对Au(111)和Au(211)吸附碘和砹进行了第一性原理计算研究,并在部分计算中考虑了自旋轨道耦合(SOC)效应。这些表面是代表面心立方纳米粒子的主要表面终止。我们发现,碘和砹在Au(211)表面的边桥位置的吸附比在Au(111)平面上的吸附强约0.2 eV。与(111)表面相比,这一结果还使得吸附物在(211)表面吸附后不太可能扩散。此外,我们发现SOC效应通常是考虑重元素时的必要条件,但在这些情况下并不显著,这可以从能量和几何数据中看出。最后,我们发现碘和砹在金表面的吸附能差异是由于砹中存在4f电子,而碘中不存在4f电子。4f电子对原子核的屏蔽作用更小,使砹的价电子更靠近原子核,因此原子半径更小。这些信息对实验验证和未来发展用于放射治疗的金纳米颗粒都是有用的。
{"title":"Surface Facet Effect on the Adsorption of Iodine and Astatine on Gold Surface","authors":"Jeffrey Tanudji, Susan M. Aspera, Hideaki Kasai, Michio Okada, Tetsuo Ogawa, Hiroshi Nakanishi","doi":"10.1380/ejssnt.2023-067","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-067","url":null,"abstract":"We have performed first principles calculation study based on density functional theory on the adsorption of iodine and astatine on Au(111) and Au(211), including spin-orbit coupling (SOC) effects in some calculations. These surfaces are the dominant surface termination to represent a face-centered cubic nanoparticle. We found that both iodine and astatine adsorb stronger on the edge-bridge site of the Au(211) surface than on the flat Au(111) surface by about 0.2 eV. This result also makes the adsorbate less likely to diffuse after adsorption on the (211) surface as compared to the (111) surface. Additionally, we found that SOC effects, usually a necessity when considering heavy elements, are not significant in these cases, as can be seen by the energy and geometric data. Finally, we found the difference in adsorption energy between iodine and astatine on gold surface can be expected due to the presence of 4f electrons in astatine, which is not present in iodine. The 4f electrons offer less shielding of the nucleus, making the valence electrons of astatine closer to the nucleus, and therefore a smaller atomic radius. This information is useful both for experimental verification and future developments of gold nanoparticles for radiotherapy.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135666863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development of a Photoemission Microscopy Apparatus Using a Vacuum Ultraviolet Laser 真空紫外激光器光发射显微装置的研制
Q4 Engineering Pub Date : 2023-10-12 DOI: 10.1380/ejssnt.2023-066
Koichiro Yaji, Shunsuke Tsuda
We report on a photoemission microscopy apparatus using a 10.9-eV laser developed at the National Institute for Materials Science (NIMS). Our spectrometer realizes photoemission spectroscopy with a high spatial resolution by combining an imaging double energy analyzer with the electronic lens system of photoelectron emission microscopy. Energy-filtered photoelectron imaging is available in both real and momentum spaces. The spatial resolution in the real space mode is ∼30 nm. We show energy-filtered photoelectron images of a silver grid-patterned sample in real space and the band mapping of Au(111) in momentum space to demonstrate the performance of our spectrometer.
我们报道了在国家材料科学研究所(NIMS)开发的使用10.9 ev激光器的光发射显微镜装置。该光谱仪将成像双能分析仪与光电发射显微镜的电子透镜系统相结合,实现了高空间分辨率的光电发射光谱。能量过滤光电子成像可用于实空间和动量空间。实空间模式下的空间分辨率为~ 30 nm。我们展示了银网格样品在真实空间中的能量过滤光电子图像和Au(111)在动量空间中的能带映射,以证明我们的光谱仪的性能。
{"title":"Development of a Photoemission Microscopy Apparatus Using a Vacuum Ultraviolet Laser","authors":"Koichiro Yaji, Shunsuke Tsuda","doi":"10.1380/ejssnt.2023-066","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-066","url":null,"abstract":"We report on a photoemission microscopy apparatus using a 10.9-eV laser developed at the National Institute for Materials Science (NIMS). Our spectrometer realizes photoemission spectroscopy with a high spatial resolution by combining an imaging double energy analyzer with the electronic lens system of photoelectron emission microscopy. Energy-filtered photoelectron imaging is available in both real and momentum spaces. The spatial resolution in the real space mode is ∼30 nm. We show energy-filtered photoelectron images of a silver grid-patterned sample in real space and the band mapping of Au(111) in momentum space to demonstrate the performance of our spectrometer.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135924677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Detection of Surface Modification of Polyimide Containing Steroidal Structure as a Function of Storage Time Using Second-Order Nonlinear Optical Spectroscopy 用二阶非线性光谱学检测含甾体结构聚酰亚胺表面改性随贮存时间的变化
Q4 Engineering Pub Date : 2023-10-05 DOI: 10.1380/ejssnt.2023-065
Trinh Thi Nguyen, Wentao Du, Hien Thi Thu Khuat, Goro Mizutani
The modification of a polyimide surface containing a 30% fraction of steroidal structure was studied as a function of storage time by vibrational sum frequency generation (SFG) spectroscopy and optical second-harmonic generation (SHG). The variation of the symmetric and anti-symmetric stretching modes of the CH3 isopropyl group at the end of the side chain of the rubbed polyimide was detected in the SFG spectra after a 3-month storage time in a practical environment. It suggests that the isopropyl group might be reoriented. On the other hand, the SHG response of the same sample showed an insignificant storage-time dependence. As a result, the phenyl rings of the polyimide are judged to be unmodified after long-term storage time. The change is suggested to occur for two main reasons. One is the interaction between the polyimide polymers and the ambient water molecules. The other is the adsorption of unknown organic molecules on the polyimide surface.
采用振动和频率谱(SFG)和光二次谐波谱(SHG)研究了含30%甾体结构的聚酰亚胺表面的改性与储存时间的关系。在实际环境中存放3个月后,在SFG光谱中检测了摩擦聚酰亚胺侧链末端CH3异丙基的对称和反对称拉伸模式的变化。这表明异丙基可能是重定向的。另一方面,同一样品的SHG响应表现出不显著的存储时间依赖性。结果表明,在长时间贮存后,聚酰亚胺的苯环未发生改性。建议发生这种变化有两个主要原因。其一是聚酰亚胺聚合物与周围水分子之间的相互作用。二是未知有机分子在聚酰亚胺表面的吸附。
{"title":"Detection of Surface Modification of Polyimide Containing Steroidal Structure as a Function of Storage Time Using Second-Order Nonlinear Optical Spectroscopy","authors":"Trinh Thi Nguyen, Wentao Du, Hien Thi Thu Khuat, Goro Mizutani","doi":"10.1380/ejssnt.2023-065","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-065","url":null,"abstract":"The modification of a polyimide surface containing a 30% fraction of steroidal structure was studied as a function of storage time by vibrational sum frequency generation (SFG) spectroscopy and optical second-harmonic generation (SHG). The variation of the symmetric and anti-symmetric stretching modes of the CH3 isopropyl group at the end of the side chain of the rubbed polyimide was detected in the SFG spectra after a 3-month storage time in a practical environment. It suggests that the isopropyl group might be reoriented. On the other hand, the SHG response of the same sample showed an insignificant storage-time dependence. As a result, the phenyl rings of the polyimide are judged to be unmodified after long-term storage time. The change is suggested to occur for two main reasons. One is the interaction between the polyimide polymers and the ambient water molecules. The other is the adsorption of unknown organic molecules on the polyimide surface.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134946927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
3D-Printed Beam Window for J-PARC COMET Project J-PARC彗星项目的3d打印光束窗口
Q4 Engineering Pub Date : 2023-09-21 DOI: 10.1380/ejssnt.2023-064
Hiroyuki Shidara, Shunsuke Makimura, Yoshinori Fukao, Yutaka Nagasawa, Masahiro Onoi, Hiroaki Kurishita, Naoya Kamei
We have developed the beam windows for the COherent Muon to Electron Transition (COMET) project. The COMET project is under construction at the proton beam accelerator facility J-PARC in Japan. Windows are one of key components on the beam line. The beam window should pass the beam of proton or other particles effectively, with robustly separating sections of the beam line. After research and developments for the beam windows especially focused on the shape and structure, we employed a dome shape which has radius curvature(s) on to the beam passing area, instead of a conventional thin and flat shape. Additionally, we employed a thicker structure on the circumference part to give higher mechanical strength. To manufacture cost consciously, the beam windows are fabricated by a three-dimensional printer, additive manufacturing (AM) to realize a hard to cut and machine shape. The detailed dimensions were designed through numerical analysis. There are requirements of high transmission efficiency of the beam, such as the material density must be low, and the thickness must be as thin as possible, while minimizing the nuclear heat generation by beam energy loss. Thus, the material was chosen as titanium alloy, Ti-6Al-4V. After the window shape was formed by AM, the voids inside the window were killed by hot isostatic pressing. Finally the window was polished to be smoothen the surface and tailored its thickness. As the first step to be used for the COMET project, for Phase-α we fabricated domes of 270 and 220 mm to mate with the rotatable flanges. The target values of the dome were the thickness tailored below 0.5 mm, and the pressure withstanding performance over 0.8 MPa for each diameter model. Throughout the tests we confirmed that the windows satisfied the target values, and the windows could withstand 0.9 MPa when pressurized from concave side of the dome.
我们开发了相干介子到电子跃迁(COMET)项目的光束窗。彗星项目正在日本质子束加速器设施J-PARC建设中。窗是光束线上的关键部件之一。光束窗应该有效地通过质子或其他粒子的光束,并牢固地分离光束线的各个部分。在对梁窗的形状和结构进行研究和开发之后,我们采用了一个在梁通过区域上具有半径曲率(s)的圆顶形状,而不是传统的薄而平的形状。此外,我们在圆周部分采用了更厚的结构,以提供更高的机械强度。为了节约成本,采用三维打印机、增材制造(AM)技术制造梁窗,实现了难以切割和加工的形状。通过数值分析设计了具体尺寸。对束流的传输效率有很高的要求,如材料密度必须低,厚度必须尽可能薄,同时尽量减少束流能量损失产生的核热。因此,材料选择为钛合金,Ti-6Al-4V。在AM成形后,通过热等静压消除窗内的空隙。最后,对窗户进行抛光,使其表面光滑,并调整其厚度。作为COMET项目的第一步,在α阶段,我们制造了270和220毫米的圆顶,以配合可旋转的法兰。穹顶的目标值是:每个直径模型的厚度裁剪在0.5 mm以下,耐压性能大于0.8 MPa。在整个测试过程中,我们确认窗户满足目标值,并且窗户在圆顶凹面加压时可以承受0.9 MPa的压力。
{"title":"3D-Printed Beam Window for J-PARC COMET Project","authors":"Hiroyuki Shidara, Shunsuke Makimura, Yoshinori Fukao, Yutaka Nagasawa, Masahiro Onoi, Hiroaki Kurishita, Naoya Kamei","doi":"10.1380/ejssnt.2023-064","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-064","url":null,"abstract":"We have developed the beam windows for the COherent Muon to Electron Transition (COMET) project. The COMET project is under construction at the proton beam accelerator facility J-PARC in Japan. Windows are one of key components on the beam line. The beam window should pass the beam of proton or other particles effectively, with robustly separating sections of the beam line. After research and developments for the beam windows especially focused on the shape and structure, we employed a dome shape which has radius curvature(s) on to the beam passing area, instead of a conventional thin and flat shape. Additionally, we employed a thicker structure on the circumference part to give higher mechanical strength. To manufacture cost consciously, the beam windows are fabricated by a three-dimensional printer, additive manufacturing (AM) to realize a hard to cut and machine shape. The detailed dimensions were designed through numerical analysis. There are requirements of high transmission efficiency of the beam, such as the material density must be low, and the thickness must be as thin as possible, while minimizing the nuclear heat generation by beam energy loss. Thus, the material was chosen as titanium alloy, Ti-6Al-4V. After the window shape was formed by AM, the voids inside the window were killed by hot isostatic pressing. Finally the window was polished to be smoothen the surface and tailored its thickness. As the first step to be used for the COMET project, for Phase-α we fabricated domes of 270 and 220 mm to mate with the rotatable flanges. The target values of the dome were the thickness tailored below 0.5 mm, and the pressure withstanding performance over 0.8 MPa for each diameter model. Throughout the tests we confirmed that the windows satisfied the target values, and the windows could withstand 0.9 MPa when pressurized from concave side of the dome.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136129648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Atomic and Electronic Structures on a Mordenite Zeolite 丝光沸石的原子和电子结构
Q4 Engineering Pub Date : 2023-09-21 DOI: 10.1380/ejssnt.2023-063
Shinya Hosokawa, Hitoshi Sato, Yasuhisa Tezuka, Jun-ichi Adachi, Koji Kimura, Koichi Hayashi, Shinji Kohara, Hiroo Tajiri, Kentaro Kobayashi, Akihide Koura, Fuyuki Shimojo
Atomic structures of an insulating and hydrophobic zeolite sample of mordenite were measured by high-energy X-ray diffraction, and a pair distribution function analysis was carried out. Valence- and conduction-band O 2p partial densities of states (DOSs) in a mordenite were measured by soft X-ray emission and absorption spectroscopies (SXES and SXAS), respectively. The SXAS spectrum for the conduction band O 2p orbital has characteristic structures like that of crystalline SiO2, while pre-shoulders are observed in mordenite. By choosing characteristic energies in the SXAS spectrum for the incident photon energies, SXES spectra were obtained, in which a large peak and three small peaks or shoulders can be assigned by a lone pair orbital and bonding (σ) ones, respectively. A density functional theory was applied to determine the exact atomic structures and electronic states, and they are in good agreement with the corresponding experiments. It is concluded that the O 2p partial DOS is mainly O-Si covalent bonds, and the Al and Na atoms have minor contributions for them. From this study, it was found that the fundamental properties of complex zeolites can only be obtained in combination of experimental and theoretical investigations as mentioned above, which can open feasibilities to uncover the origin of active sites in functional zeolites.
采用高能x射线衍射测定了丝光沸石绝缘疏水沸石样品的原子结构,并进行了对分布函数分析。用软x射线发射光谱(SXES)和软x射线吸收光谱(SXAS)分别测量了丝光沸石的价态和导态o2p偏密度(DOSs)。导带o2p轨道的SXAS光谱具有与SiO2晶体相似的特征结构,而丝光沸石则具有前肩结构。通过选择SXAS光谱中的特征能量作为入射光子的能量,得到了SXES光谱,其中一个大峰和三个小峰或肩分别由孤对轨道和成键(σ)分配。应用密度泛函理论对其原子结构和电子态进行了精确测定,结果与实验结果吻合较好。结果表明,o2p部分DOS主要是O- si共价键,Al和Na原子对其贡献较小。通过本研究发现,只有将上述实验和理论研究相结合才能获得复杂沸石的基本性质,这为揭示功能沸石活性位点的来源开辟了可行性。
{"title":"Atomic and Electronic Structures on a Mordenite Zeolite","authors":"Shinya Hosokawa, Hitoshi Sato, Yasuhisa Tezuka, Jun-ichi Adachi, Koji Kimura, Koichi Hayashi, Shinji Kohara, Hiroo Tajiri, Kentaro Kobayashi, Akihide Koura, Fuyuki Shimojo","doi":"10.1380/ejssnt.2023-063","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-063","url":null,"abstract":"Atomic structures of an insulating and hydrophobic zeolite sample of mordenite were measured by high-energy X-ray diffraction, and a pair distribution function analysis was carried out. Valence- and conduction-band O 2p partial densities of states (DOSs) in a mordenite were measured by soft X-ray emission and absorption spectroscopies (SXES and SXAS), respectively. The SXAS spectrum for the conduction band O 2p orbital has characteristic structures like that of crystalline SiO2, while pre-shoulders are observed in mordenite. By choosing characteristic energies in the SXAS spectrum for the incident photon energies, SXES spectra were obtained, in which a large peak and three small peaks or shoulders can be assigned by a lone pair orbital and bonding (σ) ones, respectively. A density functional theory was applied to determine the exact atomic structures and electronic states, and they are in good agreement with the corresponding experiments. It is concluded that the O 2p partial DOS is mainly O-Si covalent bonds, and the Al and Na atoms have minor contributions for them. From this study, it was found that the fundamental properties of complex zeolites can only be obtained in combination of experimental and theoretical investigations as mentioned above, which can open feasibilities to uncover the origin of active sites in functional zeolites.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136129647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
DFT Study of Bowtie Shaped Nanographene 领结型纳米石墨烯的DFT研究
Q4 Engineering Pub Date : 2023-09-16 DOI: 10.1380/ejssnt.2023-060
Reo Iida, Shoichi Sakamoto, Mitsuyoshi Tomiya
The density functional theory (DFT) is used to analyze the fundamental electronic properties, electronic states of bowtie shaped nanographene (C38H18 Clar's Goblet, CG), which is expected to be applied to such as spintronic devices. We also analyze triangulene, which is similar to CG and easier to make larger structures by increasing connections than CG. We investigate up to the trimer for CG and up to the tetramer for triangulene. In addition, we calculate the electronic structure of nanographene doped with boron and nitrogen. CG and triangulene have smaller bandgaps with BN dopants at the ferromagnetic state. We find that in ferromagnetic states, nitrogen and boron doping brings the up-spin and down-spin levels closer to the Fermi level, especially in triangulene, both levels are almost equal to the Fermi level, and the wavefunctions are localized at both ends of the triangulene.
利用密度泛函理论(DFT)分析了领结型纳米石墨烯(C38H18 Clar's Goblet, CG)的基本电子性质和电子态,有望应用于自旋电子器件。我们还分析了三角烯,它与CG类似,并且比CG更容易通过增加连接来制造更大的结构。我们研究了CG的三聚体和三角烯的四聚体。此外,我们还计算了掺杂硼和氮的纳米石墨烯的电子结构。在铁磁状态下,当BN掺杂时,CG和三角烯具有较小的带隙。我们发现,在铁磁态中,氮和硼的掺杂使自旋上能级和自旋下能级更接近费米能级,特别是在三角烯中,这两个能级几乎等于费米能级,波函数在三角烯的两端都有局域化。
{"title":"DFT Study of Bowtie Shaped Nanographene","authors":"Reo Iida, Shoichi Sakamoto, Mitsuyoshi Tomiya","doi":"10.1380/ejssnt.2023-060","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-060","url":null,"abstract":"The density functional theory (DFT) is used to analyze the fundamental electronic properties, electronic states of bowtie shaped nanographene (C38H18 Clar's Goblet, CG), which is expected to be applied to such as spintronic devices. We also analyze triangulene, which is similar to CG and easier to make larger structures by increasing connections than CG. We investigate up to the trimer for CG and up to the tetramer for triangulene. In addition, we calculate the electronic structure of nanographene doped with boron and nitrogen. CG and triangulene have smaller bandgaps with BN dopants at the ferromagnetic state. We find that in ferromagnetic states, nitrogen and boron doping brings the up-spin and down-spin levels closer to the Fermi level, especially in triangulene, both levels are almost equal to the Fermi level, and the wavefunctions are localized at both ends of the triangulene.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135305551","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nano-scale Interaction of Chloromethane (CH<sub>3</sub>Cl) with the Fe(110) Surface; A van der Waals Calculation 氯甲烷(CH&lt;sub&gt;3&lt;/sub&gt;Cl)与Fe(110)表面的纳米级相互作用范德华计算
Q4 Engineering Pub Date : 2023-09-16 DOI: 10.1380/ejssnt.2023-062
Sherin A. Saraireh
A report of nano-scale interaction of chloromethane (methyl chloride) (CH3Cl) with the Fe(110) surface; van der Waals density functional theory (DFT) study. Physisorption of a CH3Cl molecule via changing the site and orientation of the molecule was studied on the Fe(100) surface using DFT. All reasonable molecular and dissociative adsorption routes of the CH3Cl molecule on the Fe(100) surface have been systematically investigated. Molecular adsorption was considered on four different surface sites with different orientations with Cl, C, and H atoms toward and away from the surface. Chemisorption was considered by decomposition of CH3Cl into a methyl (CH3) group and a Cl atom via a cleavage of the C–Cl bond and by decomposition into a CH2Cl group and a H atom via a cleavage one of the C–H bonds. Chemisorption produces a greater degree of bonding than physisorption.
氯甲烷(甲基氯)(CH3Cl)与Fe(110)表面纳米级相互作用的研究范德华密度泛函理论研究。利用DFT研究了改变CH3Cl分子的位置和取向对其在Fe(100)表面的物理吸附。系统地研究了CH3Cl分子在Fe(100)表面的各种合理的分子和解离吸附途径。研究了Cl、C和H原子在4个不同取向的表面位置上的分子吸附。通过C-Cl键的裂解,CH3Cl分解成一个甲基(CH3)基团和一个Cl原子;通过C-H键的裂解,CH3Cl分解成一个CH2Cl基团和一个H原子。化学吸附比物理吸附产生更大程度的键合。
{"title":"Nano-scale Interaction of Chloromethane (CH&lt;sub&gt;3&lt;/sub&gt;Cl) with the Fe(110) Surface; A van der Waals Calculation","authors":"Sherin A. Saraireh","doi":"10.1380/ejssnt.2023-062","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-062","url":null,"abstract":"A report of nano-scale interaction of chloromethane (methyl chloride) (CH3Cl) with the Fe(110) surface; van der Waals density functional theory (DFT) study. Physisorption of a CH3Cl molecule via changing the site and orientation of the molecule was studied on the Fe(100) surface using DFT. All reasonable molecular and dissociative adsorption routes of the CH3Cl molecule on the Fe(100) surface have been systematically investigated. Molecular adsorption was considered on four different surface sites with different orientations with Cl, C, and H atoms toward and away from the surface. Chemisorption was considered by decomposition of CH3Cl into a methyl (CH3) group and a Cl atom via a cleavage of the C–Cl bond and by decomposition into a CH2Cl group and a H atom via a cleavage one of the C–H bonds. Chemisorption produces a greater degree of bonding than physisorption.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135305552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design Optimization of High Breakdown Voltage AlGaN/GaN High Electron Mobility Transistor with Insulator Dielectric Passivation Layer 具有绝缘体介质钝化层的高击穿电压AlGaN/GaN高电子迁移率晶体管的设计优化
Q4 Engineering Pub Date : 2023-09-16 DOI: 10.1380/ejssnt.2023-061
Phuc Hong Than, Tho Quang Than
AlGaN/GaN high electron mobility transistors (HEMTs) possess favorable material properties and are compatible with large-scale manufacturing, making them promising as a next-generation power device. However, there is a lack of information available on the effect of an insulator dielectric passivation layer on the breakdown voltage (Vbr) of AlGaN/GaN HEMTs. This study utilizes technology computer aided design to investigate the impact of different insulator dielectric passivation layers, such as SiO2, SiN, Al2O3, and HfO2, on Vbr of AlGaN/GaN HEMTs. Furthermore, the study optimizes the parameters of the field plate length (LFP) and insulator thickness to maximize Vbr of AlGaN/GaN HEMTs. Results indicate that HEMTs with a field plate (FP-HEMTs) have greater Vbr than HEMTs without a field plate (N-HEMTs). With the optimized conditions of a 1.8 µm LFP and a 0.95 µm insulator thickness with HfO2 passivation, Vbr of 1120 V is achieved. The findings suggest that the field plate (FP) and passivation layer can significantly improve the efficiency and reliability of AlGaN/GaN HEMTs while the impact of AlGaN/GaN heterostructure parameters on Vbr is minimal.
AlGaN/GaN高电子迁移率晶体管(hemt)具有良好的材料性能,并且与大规模生产相兼容,使其成为下一代功率器件。然而,缺乏关于绝缘体介质钝化层对AlGaN/GaN hemt击穿电压(Vbr)影响的信息。本研究利用计算机辅助设计技术研究了不同绝缘体介质钝化层(SiO2、SiN、Al2O3和HfO2)对AlGaN/GaN hemt Vbr的影响。此外,本研究还优化了场板长度(LFP)和绝缘子厚度参数,以最大化AlGaN/GaN hemt的Vbr。结果表明,有场板的HEMTs (FP-HEMTs)比没有场板的HEMTs (N-HEMTs)具有更大的Vbr。在LFP为1.8µm、绝缘子厚度为0.95µm、HfO2钝化的优化条件下,Vbr达到1120 V。结果表明,电场板(FP)和钝化层可以显著提高AlGaN/GaN hemt的效率和可靠性,而AlGaN/GaN异质结构参数对Vbr的影响很小。
{"title":"Design Optimization of High Breakdown Voltage AlGaN/GaN High Electron Mobility Transistor with Insulator Dielectric Passivation Layer","authors":"Phuc Hong Than, Tho Quang Than","doi":"10.1380/ejssnt.2023-061","DOIUrl":"https://doi.org/10.1380/ejssnt.2023-061","url":null,"abstract":"AlGaN/GaN high electron mobility transistors (HEMTs) possess favorable material properties and are compatible with large-scale manufacturing, making them promising as a next-generation power device. However, there is a lack of information available on the effect of an insulator dielectric passivation layer on the breakdown voltage (Vbr) of AlGaN/GaN HEMTs. This study utilizes technology computer aided design to investigate the impact of different insulator dielectric passivation layers, such as SiO2, SiN, Al2O3, and HfO2, on Vbr of AlGaN/GaN HEMTs. Furthermore, the study optimizes the parameters of the field plate length (LFP) and insulator thickness to maximize Vbr of AlGaN/GaN HEMTs. Results indicate that HEMTs with a field plate (FP-HEMTs) have greater Vbr than HEMTs without a field plate (N-HEMTs). With the optimized conditions of a 1.8 µm LFP and a 0.95 µm insulator thickness with HfO2 passivation, Vbr of 1120 V is achieved. The findings suggest that the field plate (FP) and passivation layer can significantly improve the efficiency and reliability of AlGaN/GaN HEMTs while the impact of AlGaN/GaN heterostructure parameters on Vbr is minimal.","PeriodicalId":11626,"journal":{"name":"E-journal of Surface Science and Nanotechnology","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135305556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
E-journal of Surface Science and Nanotechnology
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1