First-principles investigation of cohesive energy and electronic structure in vanadium phosphides  

作　　者：杨振华 王先友 苏旭平 

机构地区：[1]Faculty of Materials,Optoelectronics and Physics,Xiangtan University [2]Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education(Xiangtan University) [3]School of Chemistry,Xiangtan University [4]Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education(Xiangtan University) [5]Key Laboratory of Materials Design and Preparation Technology of Hunan Province(Xiangtan University)

出　　处：《Journal of Central South University》2012年第7期1796-1801,共6页中南大学学报（英文版）

基　　金：Project(20871101)supported by the National Natural Science Foundation of China;Project(09C945)supported by the Scientific Research Fund of Hunan Provincial Education Department,China

摘　　要：First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds, such as V3P, V2P, VP, VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions, and covalent bond exists between the V and P atoms of V3P, V2P, VP, VP2 and VP4.

关 键 词：first-principles calculations STABILITY cohesive energy covalent bond 

分 类 号：O614.511[理学—无机化学] O613.71[理学—化学]