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浏览/检索结果: 共5条，第1-5条 帮助 限定条件 发表日期：2020     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Theoretical study impurities intermediate band material based on Sn heavily doped ZnO by first principles 期刊论文 Superlattices and Microstructures, 2020, 卷号: 145 作者:  Yin, Jianbo;  Lu, Xuefeng 收藏  |  浏览/下载：2/0  |  提交时间：2020/11/14 Band structure  Electronic structure  II-VI semiconductors  Optical properties  Oxide minerals  Tin  Zinc oxide  Electrical conductivity  Electronic structure and optical properties  First principles  Heavily doped  Intermediate band materials  Intermediate bands  Sn doping  Theoretical study   Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study 期刊论文 Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753 作者:  Li, Yamin;  Chen, Yinping;  Liu, Hongjun 收藏  |  浏览/下载：20/0  |  提交时间：2020/12/18 Atoms  Charge transfer  Chemical bonds  Density functional theory  Electronic density of states  Electrons  Fermi level  Heat treatment  Nickel compounds  Stability  Bonding characteristics  Bonding electrons  Density difference  First-principles density functional theory  First-principles study  Formation enthalpy  Orbital hybridization  Plane-wave pseudopotential method   First-Principles Study on Methane (CH4) Storage Properties of Graphdiyne 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 卷号: 124, 期号: 15, 页码: 8110-8118 作者:  Xu, Wenhui;  Chen, Yuhong;  Song, Mingxia;  Liu, Xiaocong;  Zhao, Yingjie 收藏  |  浏览/下载：10/0  |  提交时间：2020/06/02 Adsorption  Atoms  Carbon  Electrostatics  Hydrocarbons  Methane  Molecules  Pore structure  Adsorption energies  Adsorption properties  Carbon allotropes  Electroconductivity  First-principles study  Negatively charged  Stable adsorption  Storage properties   Adsorption properties of formaldehyde on β12-borophene surfaces: A first-principles study 期刊论文 Chemical Physics Letters, 2020, 卷号: 739 作者:  Liu, Xiaocong;  Chen, Yuhong;  Zhang, Meiling;  Zhang, Cairong 收藏  |  浏览/下载：4/0  |  提交时间：2020/11/14 Calculations  Density functional theory  Formaldehyde  Adsorption energies  Adsorption properties  Double sided  First-principles density functional theory  First-principles study  HCHO  Stable structures  Storage capacity   Adsorption properties of formaldehyde on beta(12)-borophene surfaces: A first-principles study 期刊论文 CHEMICAL PHYSICS LETTERS, 2020, 卷号: 739 作者:  Liu, Xiaocong;  Chen, Yuhong;  Zhang, Meiling;  Zhang, Cairong 收藏  |  浏览/下载：11/0  |  提交时间：2020/06/16 beta(12)-borophene  Li-decorated  Adsorption  HCHO  First-principles study