Pub Date : 2023-11-01DOI: 10.1080/00268976.2023.2276386
Muhammad Aqib, Mehar Ali Malik, Hafiz Usman Afzal, Tahzeeb Fatima, Yasir Ali
AbstractThis research delves into the application of topological indices in predicting the physico-chemical properties of chemical materials. These indices have been employed in various QSAR and QSPR studies, providing a mathematical formulation to predict properties such as viscosity and radius of gyrations Rucker and Rucker [J. Chem. Inf. Comput. Sci. 39, 788–802, (1999)]. We explore several indices, including the forgotten topological index, inverse sum index, general sum connectivity index and first multiplicative atom bond connectivity index, and investigate their usefulness in predicting bio-activity and anti-inflammatory activities of certain chemical compounds. Specifically, we focus on the 2D allotrope structure, TiO2 nanotubes and dominating oxide and silicate chemical networks. We present a 3D graphical trend of these indices and perform a comparison to facilitate the observation of physical-chemical properties of these materials for researchers.KEYWORDS: Forgotten indexinverse sum indextrimethylpentaneTiO2 nanotubes Disclosure statementNo potential conflict of interest was reported by the author(s).Authors ContributionMuhammad Aqib: Methodlogy, Software, Investigation, Data Correction, Writing, Draft preparation; Mehar Ali Malik: Verification, Proofreading, Conceptualisation, Methodology, Review, Proofreading; Hafiz Usman Afzal: Validation, Resources; Tahzeeb Fatima: Formal Analysis, Resources; Yasir Ali: Visualisation, Project Administration. All authors have read and agreed to the published version of the manuscript.Data availabilityAll data generated or analysed during this study are included in this published article.
摘要本研究探讨了拓扑指数在化学材料理化性质预测中的应用。这些指标已被用于各种QSAR和QSPR研究，提供了一个数学公式来预测粘度和旋转半径等性质。化学。正无穷。第一版。科学通报，2009，(2)。我们探讨了遗忘拓扑指数、逆和指数、一般和连通性指数和第一乘法原子键连通性指数等指标，并探讨了它们在预测某些化合物的生物活性和抗炎活性方面的有效性。具体来说，我们专注于二维同素异形体结构，TiO2纳米管和主要的氧化物和硅酸盐化学网络。我们给出了这些指标的三维图形趋势，并进行了比较，以方便研究人员观察这些材料的物理化学性质。关键词:遗忘索引，索引，三甲基戊烷，二氧化钛纳米管披露声明作者未报告潜在利益冲突。muhammad Aqib:方法，软件，调查，数据修正，写作，草稿准备;Mehar Ali Malik:验证，校对，概念化，方法论，审查，校对;Hafiz Usman Afzal:验证，资源;Tahzeeb Fatima:形式分析，资源;亚西尔·阿里:可视化，项目管理。所有作者都已阅读并同意稿件的出版版本。数据可用性本研究过程中产生或分析的所有数据均包含在本文中。
{"title":"On topological indices of some chemical graphs","authors":"Muhammad Aqib, Mehar Ali Malik, Hafiz Usman Afzal, Tahzeeb Fatima, Yasir Ali","doi":"10.1080/00268976.2023.2276386","DOIUrl":"https://doi.org/10.1080/00268976.2023.2276386","url":null,"abstract":"AbstractThis research delves into the application of topological indices in predicting the physico-chemical properties of chemical materials. These indices have been employed in various QSAR and QSPR studies, providing a mathematical formulation to predict properties such as viscosity and radius of gyrations Rucker and Rucker [J. Chem. Inf. Comput. Sci. 39, 788–802, (1999)]. We explore several indices, including the forgotten topological index, inverse sum index, general sum connectivity index and first multiplicative atom bond connectivity index, and investigate their usefulness in predicting bio-activity and anti-inflammatory activities of certain chemical compounds. Specifically, we focus on the 2D allotrope structure, TiO2 nanotubes and dominating oxide and silicate chemical networks. We present a 3D graphical trend of these indices and perform a comparison to facilitate the observation of physical-chemical properties of these materials for researchers.KEYWORDS: Forgotten indexinverse sum indextrimethylpentaneTiO2 nanotubes Disclosure statementNo potential conflict of interest was reported by the author(s).Authors ContributionMuhammad Aqib: Methodlogy, Software, Investigation, Data Correction, Writing, Draft preparation; Mehar Ali Malik: Verification, Proofreading, Conceptualisation, Methodology, Review, Proofreading; Hafiz Usman Afzal: Validation, Resources; Tahzeeb Fatima: Formal Analysis, Resources; Yasir Ali: Visualisation, Project Administration. All authors have read and agreed to the published version of the manuscript.Data availabilityAll data generated or analysed during this study are included in this published article.","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"42 6","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135271724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-01DOI: 10.1080/00268976.2023.2276909
George Pitsevich, Alex Malevich
AbstractConformational states, barriers to internal rotation, 2D potential energy surfaces, kinetic coefficients and dipole moment components of the resorcinol molecule are calculated at the MP2/CBS(T,Q), MP2/Aug-cc-pVTZ, MP2/dAug-cc-pVTZ and B3LYP/Aug-cc-pVTZ levels of theory. Using the calculated data sets, the energies and wave functions of stationary torsional states were determined for the first time using a numerical solution of the vibrational Schrödinger equation of limited dimensionality. This made it possible to establish the values of the tunneling splitting of the ground vibrational and a number of excited torsional states of the energetically most preferred conformer of the molecule, belonging to the point symmetry group CS. The 100 lowest torsional states of the resorcinol molecule are classified according to the symmetry species of the molecular symmetry group C2V(M). The torsional IR spectra of three conformers of the molecule were simulated at different temperatures. The calculated values of the frequency of the most intense torsional vibration in the most stable conformer of the molecule (316 cm−1) is in good agreement with the experimental value of the frequency of this vibrations (318 cm−1), obtained in [W.G. Fateley, J.Phys.Chem., 79 (1975) 199–204.].KEYWORDS: Torsional vibrationsPotential barriersResorcinolConformersVibrational Schrödinger equation ACKNOWLEDGMENTSThis study was supported by the State Program of Scientific Investigations 2021-2025 ‘GPNI Convergence −25’ (11.11.3).Disclosure statementNo potential conflict of interest was reported by the author(s).
{"title":"Torsional IR spectra of three conformers of the resorcinol molecule","authors":"George Pitsevich, Alex Malevich","doi":"10.1080/00268976.2023.2276909","DOIUrl":"https://doi.org/10.1080/00268976.2023.2276909","url":null,"abstract":"AbstractConformational states, barriers to internal rotation, 2D potential energy surfaces, kinetic coefficients and dipole moment components of the resorcinol molecule are calculated at the MP2/CBS(T,Q), MP2/Aug-cc-pVTZ, MP2/dAug-cc-pVTZ and B3LYP/Aug-cc-pVTZ levels of theory. Using the calculated data sets, the energies and wave functions of stationary torsional states were determined for the first time using a numerical solution of the vibrational Schrödinger equation of limited dimensionality. This made it possible to establish the values of the tunneling splitting of the ground vibrational and a number of excited torsional states of the energetically most preferred conformer of the molecule, belonging to the point symmetry group CS. The 100 lowest torsional states of the resorcinol molecule are classified according to the symmetry species of the molecular symmetry group C2V(M). The torsional IR spectra of three conformers of the molecule were simulated at different temperatures. The calculated values of the frequency of the most intense torsional vibration in the most stable conformer of the molecule (316 cm−1) is in good agreement with the experimental value of the frequency of this vibrations (318 cm−1), obtained in [W.G. Fateley, J.Phys.Chem., 79 (1975) 199–204.].KEYWORDS: Torsional vibrationsPotential barriersResorcinolConformersVibrational Schrödinger equation ACKNOWLEDGMENTSThis study was supported by the State Program of Scientific Investigations 2021-2025 ‘GPNI Convergence −25’ (11.11.3).Disclosure statementNo potential conflict of interest was reported by the author(s).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"189 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135325721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-31DOI: 10.1080/00268976.2023.2272685
Nadine Mariel Chiera, Nikolay Viktorovich Aksenov, Yuri Valerianovich Albin, Aleksandr Yurievich Bodrov, Gospodin Apostolov Bozhikov, Ilya Chuprakov, Sergei Nikolaevich Dmitriev, Rugard Dressler, Robert Eichler, Benjamin Kraus, Alexander Shavkatovich Madumarov, David Piguet, Alexei Valentinovich Sabelnikov, Alexander Vögele, Yves Wittwer, Patrick Steinegger
{"title":"Observation of a volatile astatine hydroxide species in online gas-adsorption thermochromatography experiments","authors":"Nadine Mariel Chiera, Nikolay Viktorovich Aksenov, Yuri Valerianovich Albin, Aleksandr Yurievich Bodrov, Gospodin Apostolov Bozhikov, Ilya Chuprakov, Sergei Nikolaevich Dmitriev, Rugard Dressler, Robert Eichler, Benjamin Kraus, Alexander Shavkatovich Madumarov, David Piguet, Alexei Valentinovich Sabelnikov, Alexander Vögele, Yves Wittwer, Patrick Steinegger","doi":"10.1080/00268976.2023.2272685","DOIUrl":"https://doi.org/10.1080/00268976.2023.2272685","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"81 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135869755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-30DOI: 10.1080/00268976.2023.2272684
S. Savithiri, S. Bharanidharan, G. Rajarajan, P. Sugumar, A. Nelson
{"title":"Synthesis, spectral, quantum chemical, biological, molecular docking and mathematical investigations of piperidin-4-one oxime picrates","authors":"S. Savithiri, S. Bharanidharan, G. Rajarajan, P. Sugumar, A. Nelson","doi":"10.1080/00268976.2023.2272684","DOIUrl":"https://doi.org/10.1080/00268976.2023.2272684","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"51 5","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136103193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-30DOI: 10.1080/00268976.2023.2273980
Zahraa Haleem Al-Qaim, Mohaned Adil, Abed J. Kadhim, Rasha Ali Abdalhuseen, Hayder Abdulhasan Hammoodi, Ahmed S. Abed, Munther Abosaooda, Hamed Soleymanabadi
{"title":"The drug delivery of Ciclopirox anticancer by γ-graphyne and its boron nitride analogue: electronic study via DFT","authors":"Zahraa Haleem Al-Qaim, Mohaned Adil, Abed J. Kadhim, Rasha Ali Abdalhuseen, Hayder Abdulhasan Hammoodi, Ahmed S. Abed, Munther Abosaooda, Hamed Soleymanabadi","doi":"10.1080/00268976.2023.2273980","DOIUrl":"https://doi.org/10.1080/00268976.2023.2273980","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"61 8","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136071053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-27DOI: 10.1080/00268976.2023.2273983
Wenjun Liu, Xinghui Jin, Jianhua Zhou, Bingcheng Hu
{"title":"Detonation properties and sensitivities of a series of -NHNH-/-N = N- bridged tetrazole-based energetic materials","authors":"Wenjun Liu, Xinghui Jin, Jianhua Zhou, Bingcheng Hu","doi":"10.1080/00268976.2023.2273983","DOIUrl":"https://doi.org/10.1080/00268976.2023.2273983","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136317524","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-26DOI: 10.1080/00268976.2023.2273412
Daniel Van Hoomissen, Vassileios C. Papadimitriou, James B. Burkholder
{"title":"Low frequency (<500 cm <sup>−1</sup> ) contribution to greenhouse gas radiative efficiency","authors":"Daniel Van Hoomissen, Vassileios C. Papadimitriou, James B. Burkholder","doi":"10.1080/00268976.2023.2273412","DOIUrl":"https://doi.org/10.1080/00268976.2023.2273412","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"104 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134908622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-26DOI: 10.1080/00268976.2023.2274505
Norma Caridad Palmero-Cruz, Sol María Hernández-Hernández, Rolando Castillo, Erick Sarmiento-Gómez
AbstractA colloidal particle undergoing Brownian motion and interacting with macromolecular structures embedded in complex fluids usually presents a diffusion regime at short times, with a diffusion coefficient related to the viscosity of the host solvent, and an intermediate regime where the mean squared displacement is found to be almost constant. This effect is attributed to the particle confinement in a cage formed by the surrounding complex fluid that hinders the motion of the tracer particle. An anomalous smooth transition that may span several decades usually characterises such a short-to-intermediate transition. In this work, this transition was studied using 1D, 2D, and 3D random walker simulations, finding that the origin of the smooth transition is a wide distribution of confining cages and the corresponding ensemble-averaged 3D mean squared displacement over all confined particles. The wider the cage distribution, the smoother the transition. Our results give the physical origin of the smooth transition, usually only discussed in terms of a distribution of relaxation times.Keywords: Complex fluidsBrownian motionMicrorheology Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingFinancial support (CONACyT grants: A1-S-15587, A1-S-9098, Ciencia de Frontera N 102986, and DGAPAUNAM grant IN 106321) is gratefully acknowledged. N. C. P-C. acknowledge support by CONACyT graduate scholarship No. 1047267.
摘要在复杂流体中，胶体颗粒经过布朗运动并与大分子结构相互作用，通常在短时间内呈现扩散状态，其扩散系数与宿主溶剂的粘度有关，而在中间状态下，均方位移几乎是恒定的。这种效应归因于粒子被限制在一个笼中，笼中是由周围的复杂流体形成的，阻碍了示踪粒子的运动。一个可能跨越几十年的异常平滑转变通常是这种中短期转变的特征。在这项工作中，使用1D, 2D和3D随机步行者模拟研究了这种转变，发现平滑转变的起源是广泛分布的封闭笼和相应的所有封闭颗粒的整体平均3D均方位移。笼形分布越宽，过渡越平稳。我们的结果给出了平滑过渡的物理起源，通常只用弛豫时间的分布来讨论。关键词:复杂流体布朗运动微流变披露声明作者未报告潜在利益冲突。对经济支持(CONACyT资助:A1-S-15587, A1-S-9098, Ciencia de Frontera N 102986, daspapunam资助IN 106321)表示感谢。选c。感谢我校研究生奖学金1047267号的支持。
{"title":"Distribution of cage size smooths the transition from diffusive to caging in microrheology","authors":"Norma Caridad Palmero-Cruz, Sol María Hernández-Hernández, Rolando Castillo, Erick Sarmiento-Gómez","doi":"10.1080/00268976.2023.2274505","DOIUrl":"https://doi.org/10.1080/00268976.2023.2274505","url":null,"abstract":"AbstractA colloidal particle undergoing Brownian motion and interacting with macromolecular structures embedded in complex fluids usually presents a diffusion regime at short times, with a diffusion coefficient related to the viscosity of the host solvent, and an intermediate regime where the mean squared displacement is found to be almost constant. This effect is attributed to the particle confinement in a cage formed by the surrounding complex fluid that hinders the motion of the tracer particle. An anomalous smooth transition that may span several decades usually characterises such a short-to-intermediate transition. In this work, this transition was studied using 1D, 2D, and 3D random walker simulations, finding that the origin of the smooth transition is a wide distribution of confining cages and the corresponding ensemble-averaged 3D mean squared displacement over all confined particles. The wider the cage distribution, the smoother the transition. Our results give the physical origin of the smooth transition, usually only discussed in terms of a distribution of relaxation times.Keywords: Complex fluidsBrownian motionMicrorheology Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingFinancial support (CONACyT grants: A1-S-15587, A1-S-9098, Ciencia de Frontera N 102986, and DGAPAUNAM grant IN 106321) is gratefully acknowledged. N. C. P-C. acknowledge support by CONACyT graduate scholarship No. 1047267.","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"19 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136381266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-26DOI: 10.1080/00268976.2023.2273977
Smita Rai, Dhurba Rai, Vivekanand V. Gobre
AbstractDensity functional theory (DFT)-based calculations were performed for 36, 72 and 108 water molecules forming twisted ribbon-like nano-ring structures of diameter 1.54, 3.10 and 4.56 nm, respectively. We explore the electric field evolution of the structure, energetics and stability of the water nano-ring structures that are essentially symmetric and non-polar, or less-symmetric and polar, hydrogen-bonded clusters. The results suggest that for fields applied perpendicular to the ring, larger rings are more susceptible to the field influence, while fields applied parallel to the ring quickly transform the ring structures into arbitrary ones, regardless of the ring size. Infrared and Raman spectral analysis of local modes demonstrate the typical vibrational response of water molecules to various H-bonding environments and applied fields, providing a spectroscopic signature that can be used to identify the manifestation of such H-bonded ring networks. Our study underscores the implications of the nano-sized ring water clusters, which have the potential to be exploited in a variety of device applications.KEYWORDS: Water nano-ringelectric fielddipole momentHOMO–LUMO gapvibrational modes AcknowledgementSR acknowledges the University Grants Commission (UGC), New Delhi, India for fellowship through the Department of Physics, Sikkim University, India. DR gratefully acknowledges the UGC for research support under the UGC-Faculty Recharge Programme (FRP-25858). VVG gratefully acknowledges the Computing Center at Goa University for providing access to the PARAM-SHAVAK computing facility.Disclosure statementNo potential conflict of interest was reported by the author(s).
{"title":"Water nano-rings in electric fields","authors":"Smita Rai, Dhurba Rai, Vivekanand V. Gobre","doi":"10.1080/00268976.2023.2273977","DOIUrl":"https://doi.org/10.1080/00268976.2023.2273977","url":null,"abstract":"AbstractDensity functional theory (DFT)-based calculations were performed for 36, 72 and 108 water molecules forming twisted ribbon-like nano-ring structures of diameter 1.54, 3.10 and 4.56 nm, respectively. We explore the electric field evolution of the structure, energetics and stability of the water nano-ring structures that are essentially symmetric and non-polar, or less-symmetric and polar, hydrogen-bonded clusters. The results suggest that for fields applied perpendicular to the ring, larger rings are more susceptible to the field influence, while fields applied parallel to the ring quickly transform the ring structures into arbitrary ones, regardless of the ring size. Infrared and Raman spectral analysis of local modes demonstrate the typical vibrational response of water molecules to various H-bonding environments and applied fields, providing a spectroscopic signature that can be used to identify the manifestation of such H-bonded ring networks. Our study underscores the implications of the nano-sized ring water clusters, which have the potential to be exploited in a variety of device applications.KEYWORDS: Water nano-ringelectric fielddipole momentHOMO–LUMO gapvibrational modes AcknowledgementSR acknowledges the University Grants Commission (UGC), New Delhi, India for fellowship through the Department of Physics, Sikkim University, India. DR gratefully acknowledges the UGC for research support under the UGC-Faculty Recharge Programme (FRP-25858). VVG gratefully acknowledges the Computing Center at Goa University for providing access to the PARAM-SHAVAK computing facility.Disclosure statementNo potential conflict of interest was reported by the author(s).","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"45 8","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136381277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-10-26DOI: 10.1080/00268976.2023.2273418
David R. Graupner, Dmitri S. Kilin
AbstractLead halide perovskites (LHP) are of interest for light-emitting applications due to the tunability of their bandgap across the visible and near-infrared spectrum (IR) coupled with efficient photoluminescence quantum yields (PLQY). It is widely speculated that photoexcited electrons and holes spatially separate into large negative (electron) and positive (hole) polarons. Polarons are expected to be optically active. With the observed optoelectronic signatures expecting to show potential excited states within the polaronic potential well. From the polaron excited-state we predict that large polarons should be capable of spontaneous emission, photoluminescence, in the mid-IR to far-IR regime based on the concept of inverse occupations within the polaron potential well. Here we use density functional theory (DFT), including spin–orbit coupling interactions, for calculations on a two-dimensional Dion-Jacobson (DJ) lead chloride perovskite atomistic model of various sizes as a host material for either negative or positive polarons to examine the effects of size on polaron formation. This work provides computational evidence that polaron formation through selective charge injection does not show the same level of localisation for positive and negative polarons.KEYWORDS: Two-dimensional Dion-Jacobson lead halide perovskitepolaron formationpolaron localization AcknowledgementsDRG thanks NSF CHE- 2004197. DSK thanks NSF CHE- 1944921. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231 using allocation award m1251 for 2023, “Computational Modeling of Photo-catalysis and Photo-induced Charge Transfer Dynamics on Surfaces”. We also thank Aaron Forde, Yulun Han, Dinesh Thapa, Landon Johnson, Adam Flesche, Steven Westra, Kamrun Keya, Sarah Ghazanfari, Meade Ericson, Hadassah Griffin, Amara Arshad, Joseph Granlie, William Tupa, and Patricia Adeoye for collective discussion and editing.Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by Basic Energy Sciences: [Grant Number DE-AC02-05CH11231]; National Science Foundation: [Grant Number 1944921].
{"title":"Size effects on polaron formation in lead chloride perovskite thin films","authors":"David R. Graupner, Dmitri S. Kilin","doi":"10.1080/00268976.2023.2273418","DOIUrl":"https://doi.org/10.1080/00268976.2023.2273418","url":null,"abstract":"AbstractLead halide perovskites (LHP) are of interest for light-emitting applications due to the tunability of their bandgap across the visible and near-infrared spectrum (IR) coupled with efficient photoluminescence quantum yields (PLQY). It is widely speculated that photoexcited electrons and holes spatially separate into large negative (electron) and positive (hole) polarons. Polarons are expected to be optically active. With the observed optoelectronic signatures expecting to show potential excited states within the polaronic potential well. From the polaron excited-state we predict that large polarons should be capable of spontaneous emission, photoluminescence, in the mid-IR to far-IR regime based on the concept of inverse occupations within the polaron potential well. Here we use density functional theory (DFT), including spin–orbit coupling interactions, for calculations on a two-dimensional Dion-Jacobson (DJ) lead chloride perovskite atomistic model of various sizes as a host material for either negative or positive polarons to examine the effects of size on polaron formation. This work provides computational evidence that polaron formation through selective charge injection does not show the same level of localisation for positive and negative polarons.KEYWORDS: Two-dimensional Dion-Jacobson lead halide perovskitepolaron formationpolaron localization AcknowledgementsDRG thanks NSF CHE- 2004197. DSK thanks NSF CHE- 1944921. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231 using allocation award m1251 for 2023, “Computational Modeling of Photo-catalysis and Photo-induced Charge Transfer Dynamics on Surfaces”. We also thank Aaron Forde, Yulun Han, Dinesh Thapa, Landon Johnson, Adam Flesche, Steven Westra, Kamrun Keya, Sarah Ghazanfari, Meade Ericson, Hadassah Griffin, Amara Arshad, Joseph Granlie, William Tupa, and Patricia Adeoye for collective discussion and editing.Disclosure statementNo potential conflict of interest was reported by the author(s).Additional informationFundingThis work was supported by Basic Energy Sciences: [Grant Number DE-AC02-05CH11231]; National Science Foundation: [Grant Number 1944921].","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"53 12","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136381093","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：