国家自然科学基金(21373048)

作品数：7被引量：8H指数：2
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相关作者：陈文凯李奕方振兴刘平黄昕更多>>
相关机构：福州大学更多>>
相关期刊：《Chinese Journal of Structural Chemistry》《物理化学学报》更多>>
相关主题：DENSITY_FUNCTIONAL_THEORYDFTHCNADSORPTIONELECTRONIC_STRUCTURES更多>>
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Adsorption of HCN on Ni/Pt(111)Bimetallic Surfaces Investigated with Density Functional Theory Method
《Chinese Journal of Structural Chemistry》2016年第10期1491-1500,共10页黄攀 史晓琪 冯晓宁 刘建治 李奕 章永凡 
supported by the National Natural Science Foundation of China(21203027,21373048,21371034);Scientific Development Fund of Fuzhou University(2012-XQ-11)
We applied periodic density-functional theory to investigate the adsorption of HCN on x Ni@Pt（111） bimetallic surfaces（x = 1~4）. The results have been compared with those obtained on pure Ni（111） and Pt（111） s...
关键词：hydrogen cyanide Ni/Pt（111） bimetallic surfaces density functional theory 
Theoretical Investigations of the Activation of CO2 on the Transition Metal-doped Cu(100) and Cu(111) Surfaces被引量：2
《Chinese Journal of Structural Chemistry》2016年第5期669-678,共10页邱美 刘禹 吴娟 李奕 黄昕 陈文凯 章永凡 
supported by the National Natural Science Foundation of China(21373048,21203027,and 21371034)
Periodic density functional theory calculations have been performed to investigate the chemisorption behavior of COz molecule on a series of surface alloys that are built by dispersing individual middle-late transitio...
关键词：carbon dioxide  chemisorption  transition metal surfaces  DFT 
Electronic Structures and Chemical Bonding of NbS6^(-/0)Clusters
《Chinese Journal of Structural Chemistry》2016年第2期175-184,共10页WANG Bin LI Qian-Qian WANG Jian-Fu HUANG Xin ZHANG Yong-Fan 
supported by the National Natural Science Foundation of China(21301030,21371034 and 21373048);the Natural Science Foundation of Fujian Province for Distinguished Young Investigator(2013J06004);Foundation of Fuzhou University(2012-XY-6)
Density functional theory（DFT） and coupled cluster theory（CCSD（T）） calculations were employed to investigate the structural and electronic properties of Nb S6^- and Nb S6 clusters. Generalized Koopmans＇ theorem...
关键词：niobium sulfide cluster density functional theory（DFT） simulated photoelectron spectroscopy chemical bonding 
Visible-light Driven Photocatalysts: Al-, Ga-, and In-doped Monoclinic BiVO_4被引量：1
《Chinese Journal of Structural Chemistry》2014年第10期1436-1442,共7页丁开宁 李玉璐 章永凡 
supported by the National Natural Science Foundation of China(21171039,21373048);the Open Foundation of Key Laboratory for High-energy Laser Science of China Academy of Engineering Physics(2012HCF05)
The first-principles calculations were performed to investigate the stability, band structure, density of states and redox potential of Al-, Ga-, and In-doped monoclinic BiVO4（mBiVO4）. The calculated formation energ...
关键词：DFT doped-mBiVO4 O-vacancies photocatalytic properties 
The First-principles Calculations of the Electronic Structures and Optical Properties of Ⅱ-Ⅲ_2-Ⅵ_4(Ⅱ = Zn, Cd; Ⅲ = In; Ⅵ = Se, Te)被引量：1
《Chinese Journal of Structural Chemistry》2014年第4期519-527,共9页丁开宁 李玉璐 章永凡 
supported by the National Natural Science Foundation of China(21171039,21373048);the Open Foundation of Key Laboratory for High-energy Laser Science of China Academy of Engineering Physics(2012HCF05)
The electronic structures and optical properties of II-III2-VI4 （II = Zn, Cd; III = In; VI = Se, Te） compounds are studied by the density functional theory （DFT） using the Vienna ab initio simulation package （VAS...
关键词：density functional theory electronic structure optical property 
Theory Study of the Adsorption of Hydrocyanic Acid onto Small Silver Clusters被引量：2
《Chinese Journal of Structural Chemistry》2014年第2期228-236,共9页胡建明 王大川 赵勇刚 李奕 章永凡 
supported by the National Natural Science Foundation of China(21203027,21073035,21373048);Funds of Fujian Province(2012J01032,2012J01041);Fuzhou University(2012-XQ-11)
Density functional theory calculations have been performed to study the interaction of small silver clusters, Ag2-Ag9, with HCN. The adsorption of HCN on-top site of the silver cluster, among various possible sites, i...
关键词：density functional theory HCN ADSORPTION silver clusters 
有机晶体材料DAST和DSTMS的电子结构与光学性质被引量：2
《物理化学学报》2013年第12期2534-2542,共9页吴仁珍 方振兴 刘平 曹全贞 邱美 李奕 陈文凯 黄昕 章永凡 
国家自然科学基金(90922022,21373048);中国工程物理研究院高能激光科学与技术重点实验室开放基金(2012HCF05);福建省自然科学基金(2013J06004);福州大学科技发展基金(2012-XQ-11)资助项目~~
采用基于赝势平面波基组的密度泛函理论(DFT)方法,研究了有机晶体材料4-(4-二甲氨基苯乙烯基)甲基吡啶对甲苯磺酸盐(DAST)和4-(4-二甲氨基苯乙烯基)甲基吡啶2,4,6-三甲基苯磺酸盐(DSTMS)的电子结构和光学性质.结果表明,两种化合物具有...
关键词：有机晶体 电子结构 二阶倍频效应 密度泛函理论 
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