Pub Date : 2024-04-16DOI: 10.1134/s1063774523601235
A. V. Bugaev, A. S. Konashuk, E. O. Filatova
Abstract
The Rietveld quantitative phase analysis of the HfO2 active layer in the Si-sub./SiO2/HfO2/TiN layered structures has been carried out at different annealing temperatures and dopant types. The HfO2 crystal structure has been additionally examined by transmission electron microscopy. A relationship between the dopant valence and crystalline phases forming in the HfO2 film has been found. It is shown that the Al doping followed by high-temperature annealing prevents the formation of the tetragonal phase (sp. gr. P42/nmc) in favor of the formation of the polar orthorhombic phase (sp. gr. Pca21). The results obtained can be used in the synthesis of HfO2-based ferroelectric films for non-volatile memory systems.
{"title":"Formation of a Polar Ferroelectric Phase in HFO2 Films Depending on Annealing Conditions and Chemical Properties of Impurities","authors":"A. V. Bugaev, A. S. Konashuk, E. O. Filatova","doi":"10.1134/s1063774523601235","DOIUrl":"https://doi.org/10.1134/s1063774523601235","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The Rietveld quantitative phase analysis of the HfO<sub>2</sub> active layer in the Si-sub./SiO<sub>2</sub>/HfO<sub>2</sub>/TiN layered structures has been carried out at different annealing temperatures and dopant types. The HfO<sub>2</sub> crystal structure has been additionally examined by transmission electron microscopy. A relationship between the dopant valence and crystalline phases forming in the HfO<sub>2</sub> film has been found. It is shown that the Al doping followed by high-temperature annealing prevents the formation of the tetragonal phase (sp. gr. <i>P</i>42/<i>nmc</i>) in favor of the formation of the polar orthorhombic phase (sp. gr. <i>Pca</i>2<sub>1</sub>). The results obtained can be used in the synthesis of HfO<sub>2</sub>-based ferroelectric films for non-volatile memory systems.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s1063774523601247
A. A. Gogina, A. A. Rybkina, A. V. Tarasov, A. M. Shikin, A. G. Rybkin
Abstract
The surface spin-polarized states in the electronic structure of Pt(111) and graphene/Pt(111) have been studied in detail using angle-resolved photoelectron spectroscopy and density functional theory calculations. The results obtained show the presence of cone-shaped surface states near the Fermi level in the vicinity of the (bar {M}) point of the surface Brillouin zone of platinum for both systems. Theoretical calculations confirm that these states are spin-polarized surface states of Pt(111) single crystal.
{"title":"Spin-Polarized States in the Electronic Structure of Pt(111) and Graphene/Pt(111)","authors":"A. A. Gogina, A. A. Rybkina, A. V. Tarasov, A. M. Shikin, A. G. Rybkin","doi":"10.1134/s1063774523601247","DOIUrl":"https://doi.org/10.1134/s1063774523601247","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The surface spin-polarized states in the electronic structure of Pt(111) and graphene/Pt(111) have been studied in detail using angle-resolved photoelectron spectroscopy and density functional theory calculations. The results obtained show the presence of cone-shaped surface states near the Fermi level in the vicinity of the <span>(bar {M})</span> point of the surface Brillouin zone of platinum for both systems. Theoretical calculations confirm that these states are spin-polarized surface states of Pt(111) single crystal.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s1063774523601302
O. F. Vyvenko, A. S. Bondarenko, E. V. Ubyivovk, S. V. Shapenkov, A. I. Pechnikov, V. I. Nikolaev, S. I. Stepanov
Abstract
The results of an experimental study of the real structure of thin films of κ-phase gallium oxide are reported. It has been established by electron backscattering diffraction in a scanning electron microscope and by transmission electron microscopy that gallium oxide single microcrystals consist of three types of rotating domains of the orthorhombic symmetry, which are rotated relative to each other around the growth axis by an angle of 120°. Single-crystal domains are characterized by a high density of straight antiphase boundaries, which, when intersecting, form a significant fraction of the domain wall structure.
{"title":"The Structure of Domain and Antiphase Boundaries in κ-Phase of Gallium Oxide","authors":"O. F. Vyvenko, A. S. Bondarenko, E. V. Ubyivovk, S. V. Shapenkov, A. I. Pechnikov, V. I. Nikolaev, S. I. Stepanov","doi":"10.1134/s1063774523601302","DOIUrl":"https://doi.org/10.1134/s1063774523601302","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The results of an experimental study of the real structure of thin films of κ-phase gallium oxide are reported. It has been established by electron backscattering diffraction in a scanning electron microscope and by transmission electron microscopy that gallium oxide single microcrystals consist of three types of rotating domains of the orthorhombic symmetry, which are rotated relative to each other around the growth axis by an angle of 120°. Single-crystal domains are characterized by a high density of straight antiphase boundaries, which, when intersecting, form a significant fraction of the domain wall structure.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s1063774523601284
A. V. Solomonov, S. S. Sakhonenkov, E. O. Filatova
Abstract
The influence of Si and Be barrier layers on the mixing of thin layers of multilayer X-ray mirrors based on Cr and Sc in a wide temperature range has been studied by X-ray reflectivity, X-ray diffraction, and transmission electron microscopy. Annealing of the Si/[Cr/Sc]200 system is found to be a catalyst of the mixing process. Complete mixing of layers occurs in a sample heated at 450°C for 1 h. The structure becomes textured with a preferred orientation [001] of the Sc layer perpendicular to the substrate. Introduction of a Be barrier layer into the Si/[Cr/Sc]200 system limits mixing of chromium and scandium layers during annealing to 350°C, but the structure degrades completely at 450°C. A beryllium barrier layer excludes texturing and growth of grains in the system, but it does not impede crystallization. The thin Si interlayer inserted between Cr and Sc layers limits their mixing and retains the multilayer character and amorphicity of the system at temperatures up to 450°C.
摘要 通过 X 射线反射率、X 射线衍射和透射电子显微镜研究了 Si 和 Be 阻挡层对基于 Cr 和 Sc 的多层 X 射线反射镜薄层在宽温度范围内的混合的影响。研究发现，Si/[Cr/Sc]200 系统的退火是混合过程的催化剂。在 450°C 下加热 1 小时的样品中，各层完全混合。结构变得纹理化，Sc 层的优先取向 [001] 与基底垂直。在硅/[Cr/Sc]200 系统中引入铍阻挡层可限制退火至 350°C 时铬和钪层的混合，但在 450°C 时结构会完全退化。铍阻挡层排除了体系中的纹理和晶粒生长，但并不妨碍结晶。插入铬层和钪层之间的薄硅夹层限制了它们的混合，并在高达 450°C 的温度下保持了体系的多层特性和非晶性。
{"title":"Study of the Effect of Si and Be Barrier Layers on Crystallization of Cr/Sc Multilayer X-ray Mirror","authors":"A. V. Solomonov, S. S. Sakhonenkov, E. O. Filatova","doi":"10.1134/s1063774523601284","DOIUrl":"https://doi.org/10.1134/s1063774523601284","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The influence of Si and Be barrier layers on the mixing of thin layers of multilayer X-ray mirrors based on Cr and Sc in a wide temperature range has been studied by X-ray reflectivity, X-ray diffraction, and transmission electron microscopy. Annealing of the Si/[Cr/Sc]<sub>200</sub> system is found to be a catalyst of the mixing process. Complete mixing of layers occurs in a sample heated at 450°C for 1 h. The structure becomes textured with a preferred orientation [001] of the Sc layer perpendicular to the substrate. Introduction of a Be barrier layer into the Si/[Cr/Sc]<sub>200</sub> system limits mixing of chromium and scandium layers during annealing to 350°C, but the structure degrades completely at 450°C. A beryllium barrier layer excludes texturing and growth of grains in the system, but it does not impede crystallization. The thin Si interlayer inserted between Cr and Sc layers limits their mixing and retains the multilayer character and amorphicity of the system at temperatures up to 450°C.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s1063774523601326
A. A. Pavlychev, X. O. Brykalova, A. V. Korneev, A. A. Cherny, N. N. Kornilov
Abstract
The effects of physiological and pathogenic factors on the crystal structure of calcium hydroxyapatite Ca10(PO4)6(OH)2 in mineralized bone tissues are considered. The unit cell constants of bioapatite, the unit cell deformation, and the crystallite sizes in different groups of bone tissues were analyzed based on the results of X-ray diffraction studies. The main mechanisms responsible for spatial-temporal changes in bone nanostructures were revealed. It was demonstrated that, along with violations of the stoichiometry, an important role is played by the crystallite sizes, estimated as the coherent scattering regions, the number of atoms in which differs by more than two orders of magnitude, and electrostatic interactions between the unbalanced charges of nanocrystallites and hydrated nanolayers of the mineral matrix.
摘要 研究了生理和致病因素对矿化骨组织中羟基磷灰石钙 Ca10(PO4)6(OH)2 晶体结构的影响。根据 X 射线衍射研究的结果，分析了不同组骨组织中生物磷灰石的单胞常数、单胞变形和晶粒尺寸。揭示了造成骨纳米结构时空变化的主要机制。结果表明，除了违反化学计量学之外，晶体尺寸也发挥了重要作用，据估计，相干散射区域的原子数相差超过两个数量级，纳米晶体的不平衡电荷与矿物基质的水合纳米层之间存在静电相互作用。
{"title":"Specific Features of the Crystal Structure of Calcium Hydroxyapatite in Native Bone Tissue","authors":"A. A. Pavlychev, X. O. Brykalova, A. V. Korneev, A. A. Cherny, N. N. Kornilov","doi":"10.1134/s1063774523601326","DOIUrl":"https://doi.org/10.1134/s1063774523601326","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The effects of physiological and pathogenic factors on the crystal structure of calcium hydroxyapatite Ca<sub>10</sub>(PO<sub>4</sub>)<sub>6</sub>(OH)<sub>2</sub> in mineralized bone tissues are considered. The unit cell constants of bioapatite, the unit cell deformation, and the crystallite sizes in different groups of bone tissues were analyzed based on the results of X-ray diffraction studies. The main mechanisms responsible for spatial-temporal changes in bone nanostructures were revealed. It was demonstrated that, along with violations of the stoichiometry, an important role is played by the crystallite sizes, estimated as the coherent scattering regions, the number of atoms in which differs by more than two orders of magnitude, and electrostatic interactions between the unbalanced charges of nanocrystallites and hydrated nanolayers of the mineral matrix.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s106377452360120x
Yu. V. Petrov, O. F. Vyvenko, O. A. Gogina, S. Kovalchuk, K. Bolotin
Abstract—
The change in the intensity of cathodoluminescence of hexagonal boron nitride in the short-wavelength spectral region upon electron beam excitation is investigated. It is shown that the intensity of the peak at a wavelength of 215 nm, associated with the band-to-band transitions, decreases during electron excitation and tends to a stationary value, whereas the intensity of the peak at 320 nm increases under electron irradiation. This band is likely caused by the formation of luminescence centers under electron irradiation.
{"title":"Electron-Beam-Stimulated Formation of Luminescent Carbon Complexes in Hexagonal Boron Nitride","authors":"Yu. V. Petrov, O. F. Vyvenko, O. A. Gogina, S. Kovalchuk, K. Bolotin","doi":"10.1134/s106377452360120x","DOIUrl":"https://doi.org/10.1134/s106377452360120x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract—</h3><p>The change in the intensity of cathodoluminescence of hexagonal boron nitride in the short-wavelength spectral region upon electron beam excitation is investigated. It is shown that the intensity of the peak at a wavelength of 215 nm, associated with the band-to-band transitions, decreases during electron excitation and tends to a stationary value, whereas the intensity of the peak at 320 nm increases under electron irradiation. This band is likely caused by the formation of luminescence centers under electron irradiation.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s106377452360117x
P. M. Korusenko, A. V. Koroleva, A. A. Vereshchagin, K. P. Katin, O. V. Petrova, D. V. Sivkov, O. V. Levin, A. S. Vinogradov
Abstract
The electronic structure of the [Cu(Salen)] complex was studied and the chemical state of its atoms was characterized by X-ray and ultraviolet photoelectron spectroscopy combined with density functional theory calculations. It was found that the presence of a complexing Cu atom leads to the electron density redistribution not only on the nitrogen and oxygen atoms involved in the CuO2N2 coordination center but also on the carbon atoms of the salen ligand. The valence orbitals of the atoms of the CuO2N2 coordination center were found to make the predominant contribution to the highest occupied molecular orbital, and the 3d atomic orbitals of Cu were shown to be distributed over molecular orbitals in the binding energy ranges of 2–4 and 6–11 eV.
摘要 通过 X 射线和紫外光电子能谱结合密度泛函理论计算，研究了[Cu(Salen)]配合物的电子结构及其原子的化学状态。研究发现，络合 Cu 原子的存在不仅导致电子密度重新分布在 CuO2N2 配位中心的氮原子和氧原子上，而且还导致电子密度重新分布在沙伦配体的碳原子上。研究发现，CuO2N2 配位中心原子的价轨道对最高占据的分子轨道做出了主要贡献，而 Cu 的 3d 原子轨道则分布在结合能范围为 2-4 和 6-11 eV 的分子轨道上。
{"title":"Electronic Structure of the [Cu(Salen)] Complex and the Chemical State of Its Atoms Studied by Photoelectron Spectroscopy and Quantum-Chemical Calculations","authors":"P. M. Korusenko, A. V. Koroleva, A. A. Vereshchagin, K. P. Katin, O. V. Petrova, D. V. Sivkov, O. V. Levin, A. S. Vinogradov","doi":"10.1134/s106377452360117x","DOIUrl":"https://doi.org/10.1134/s106377452360117x","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The electronic structure of the [Cu(Salen)] complex was studied and the chemical state of its atoms was characterized by X-ray and ultraviolet photoelectron spectroscopy combined with density functional theory calculations. It was found that the presence of a complexing Cu atom leads to the electron density redistribution not only on the nitrogen and oxygen atoms involved in the CuO<sub>2</sub>N<sub>2</sub> coordination center but also on the carbon atoms of the salen ligand. The valence orbitals of the atoms of the CuO<sub>2</sub>N<sub>2</sub> coordination center were found to make the predominant contribution to the highest occupied molecular orbital, and the 3<i>d</i> atomic orbitals of Cu were shown to be distributed over molecular orbitals in the binding energy ranges of 2–4 and 6–11 eV.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s1063774523601296
D. A. Glazkova, D. A. Estyunin, A. S. Tarasov, N. N. Kosyrev, V. A. Komarov, G. S. Patrin, V. A. Golyashov, O. E. Tereshchenko, K. A. Kokh, A. V. Koroleva, A. M. Shikin
Abstract
MnBi2Te4, Mn(Bi,Sb)2Te4, and MnBi2Te4(Bi2Te3)m (m ≥ 1) are assigned to magnetic topological insulators. Successful application of these materials in nanoelectronic devices calls for comprehensive investigation of their electronic structure and magnetic properties in dependence of the Bi/Sb atomic ratio and the number m of Bi2Te3 blocks. The magnetic properties of the surface of MnBi2Te4, MnBi4Te7, and Mn(Bi(_{{1-x}})Sbx)2Te4 compounds (x = 0.43 and 0.32) have been studied using the magneto-optical Kerr effect. It is shown that the temperatures of magnetic transitions on the surface and in the bulk of MnBi4Te7 and Mn(Bi, Sb)2Te4 differ significantly.
{"title":"Investigation of Surface Magnetism in Systems Based on MnBi2Te4 Using the Magneto-Optical Kerr Effect","authors":"D. A. Glazkova, D. A. Estyunin, A. S. Tarasov, N. N. Kosyrev, V. A. Komarov, G. S. Patrin, V. A. Golyashov, O. E. Tereshchenko, K. A. Kokh, A. V. Koroleva, A. M. Shikin","doi":"10.1134/s1063774523601296","DOIUrl":"https://doi.org/10.1134/s1063774523601296","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>MnBi<sub>2</sub>Te<sub>4</sub>, Mn(Bi,Sb)<sub>2</sub>Te<sub>4</sub>, and MnBi<sub>2</sub>Te<sub>4</sub>(Bi<sub>2</sub>Te<sub>3</sub>)<sub><i>m</i></sub> (<i>m</i> ≥ 1) are assigned to magnetic topological insulators. Successful application of these materials in nanoelectronic devices calls for comprehensive investigation of their electronic structure and magnetic properties in dependence of the Bi/Sb atomic ratio and the number <i>m</i> of Bi<sub>2</sub>Te<sub>3</sub> blocks. The magnetic properties of the surface of MnBi<sub>2</sub>Te<sub>4</sub>, MnBi<sub>4</sub>Te<sub>7</sub>, and Mn(Bi<span>(_{{1-x}})</span>Sb<sub><i>x</i></sub>)<sub>2</sub>Te<sub>4</sub> compounds (<i>x</i> = 0.43 and 0.32) have been studied using the magneto-optical Kerr effect. It is shown that the temperatures of magnetic transitions on the surface and in the bulk of MnBi<sub>4</sub>Te<sub>7</sub> and Mn(Bi, Sb)<sub>2</sub>Te<sub>4</sub> differ significantly.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s1063774523601314
K. A. Bokai, O. Yu. Vilkov, D. Yu. Usachov
Abstract
The adsorption and dissociation of molecular oxygen on the surface of N-graphene/Au/Ni(111) epitaxial system with high crystalline quality of N-graphene have been investigated. The system is formed in such a way that nitrogen impurities in it are exclusively represented by graphitic and pyridinic configurations in equal concentrations. Using X-ray photoelectron spectroscopy and density functional theory calculations, the relationship between the chemical shift of the N 1s core level caused by the adsorption of molecular oxygen and the atomic position of individual oxygen atoms after molecular dissociation has been established.
摘要 研究了分子氧在具有高结晶质量的氮石墨烯/金/氮（111）外延体系表面的吸附和解离情况。该体系的形成过程中，氮杂质完全以等浓度的石墨和吡啶构型存在。利用 X 射线光电子能谱和密度泛函理论计算，确定了分子氧吸附引起的 N 1s 核心电平化学位移与分子解离后单个氧原子的原子位置之间的关系。
{"title":"Adsorption of Molecular Oxygen on N-graphene","authors":"K. A. Bokai, O. Yu. Vilkov, D. Yu. Usachov","doi":"10.1134/s1063774523601314","DOIUrl":"https://doi.org/10.1134/s1063774523601314","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The adsorption and dissociation of molecular oxygen on the surface of N-graphene/Au/Ni(111) epitaxial system with high crystalline quality of N-graphene have been investigated. The system is formed in such a way that nitrogen impurities in it are exclusively represented by graphitic and pyridinic configurations in equal concentrations. Using X-ray photoelectron spectroscopy and density functional theory calculations, the relationship between the chemical shift of the N 1<i>s</i> core level caused by the adsorption of molecular oxygen and the atomic position of individual oxygen atoms after molecular dissociation has been established.</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-04-16DOI: 10.1134/s1063774523601223
A. S. Komolov, E. F. Lazneva, V. S. Sobolev, S. A. Pshenichnyuk, N. L. Asfandiarov, E. V. Zhizhin, D. A. Pudikov, E. A. Dubov, I. A. Pronin, F. Dj. Akbarova, U. B. Sharopov
Abstract
The surface topography and density of unoccupied electronic states at thermal deposition of ultrathin dibromo-bianthracene films on the ZnO surface have been studied. The electronic characteristics of unoccupied electronic states during growth of dibromo-bianthracene films to a thickness of 10 nm have been investigated by total current spectroscopy using a probe electron beam. The experimental dependences have been analyzed using theoretical calculation of the orbital energies for dibromo-bianthracene molecules by the method of density functional theory (DFT).
{"title":"Density of Unoccupied Electronic States of the Ultrathin Layers of Dibromo-Bianthracene on the Surface of Layer-by-Layer Grown ZnO","authors":"A. S. Komolov, E. F. Lazneva, V. S. Sobolev, S. A. Pshenichnyuk, N. L. Asfandiarov, E. V. Zhizhin, D. A. Pudikov, E. A. Dubov, I. A. Pronin, F. Dj. Akbarova, U. B. Sharopov","doi":"10.1134/s1063774523601223","DOIUrl":"https://doi.org/10.1134/s1063774523601223","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The surface topography and density of unoccupied electronic states at thermal deposition of ultrathin dibromo-bianthracene films on the ZnO surface have been studied. The electronic characteristics of unoccupied electronic states during growth of dibromo-bianthracene films to a thickness of 10 nm have been investigated by total current spectroscopy using a probe electron beam. The experimental dependences have been analyzed using theoretical calculation of the orbital energies for dibromo-bianthracene molecules by the method of density functional theory (DFT).</p>","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":null,"pages":null},"PeriodicalIF":0.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140616780","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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