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1 The study of Ni n H(n=1-6) clusters by density functional theory [会议论文]

作者:Zhang, Xiaozhen^1, Wen, Junqing^1, Bai, Liang^1

关键词:Adsorption energies;Chemical activities;...

会议举办机构:School of Science, Xi'An Shi You University, Xi'an, Shaanxi

会议时间:2019

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2 The Modifications of Electronic and Optical Properties of Bulk Molybdenum Disulfide by Oxygen Substitution [会议论文]

作者:Charvia, Louis^1, Muhammady, Shibghatullah^1, Darma, Yudi^1

关键词:Conduction-band minimum;Electronic and optical properties;...

会议举办机构:Quantum Semiconductor and Devices Lab., Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung

会议时间:2019

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3 First-principles calculation of electronic structure and optical properties of Cu2ZnSnO2S2 [会议论文]

作者:Wang, Hairong^1^2;Li, Decong^2;Minli^2;等

关键词:Complex dielectric functions;Complex refractive index;...

会议举办机构:Educ. Ministry Key Laboratory of Renewable Energy Advanced Materials and Manufacturing Technology, Yunnan Normal University, Yunnan Province, Kunming

会议时间:2019

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4 Simulation of the structure and electronic properties of fluorographene polymorphs formed on the basis of 4-8 graphene [会议论文]

作者:Belenkov, M.E.^1, Chernov, V.M.^1, Belenkov, E.A.^1

关键词:Ab initio calculations;Calculated values;...

会议举办机构:Chelyabinsk State University, Bratiev Kashirinykh Str., 129, Chelyabinsk

会议时间:2019

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5 Diamond-like phase formed of carbon C24 clusters [会议论文]

作者:Greshnyakov, V.A.^1, Belenkov, E.A.^1

关键词:Band gap width;Cohesive energies;...

会议举办机构:Physics Department, Chelyabinsk State University, Chelyabinsk

会议时间:2018

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6 Energy adsorption of carbon-based material doping boron with Ti and Ni metal ion decoration for hydrogen storage application using density functional theory [会议论文]

作者:Repi, V.V.R.^1,2,3, Wicaksono, S.R.^1,2, Hidayanti, F.^2

关键词:Boron-doped graphene;Carbon based materials;...

会议举办机构:Computational Material Laboratory, Engineering Physics Department, Universitas Nasional, Jakarta

会议时间:2018

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