摘要
对激光等离子体反应生成原子团簇ＶｎＰｍ＋进行了量子化学从头算研究，对可能的几何结构进行了试探性计算，并对其中较稳定构型进行了几何优化。结果表明，ＶＰｍ＋中，Ｖ倾向与双磷成键形成平面结构，其中ＶＰ＋４、ＶＰ６＋较稳定。二钒磷化物形成一个生长螺线，从Ｖ２Ｐ４＋至Ｖ２Ｐ８＋，双钒之间间隔的磷原子组成准四面体、五边形、六面体…，多钒磷化物中ＶａＰｂ＋与ＶａＰｂ＋具有相同几何构型，其中Ｖ３Ｐ３＋、Ｖ４Ｐ４＋为三钒、四钒磷化物中最稳定的构型。
Cluster VnPm+ generated by laser plasma reaction have been studied using quantumchemistry ab initio method. Possible geometric structures are examined and optimized. For VPm+,vanadium atom tends to combine with two phosphorus atoms to form planar systems, andVP4+ and VP6+ are more stable of them. There is one growing helices for V2F4+ -V2P8+, thenumber of phosphorus atoms between 2 vanadium atoms grow from four to eight, and thesephosphorous takes the shape of tetrahedron, pentagon, octahedron or cube .... It's found thatin many-vanadium phosphide VaPb+ and VbPa+ are of the same structure, which may berationalized by the fact that V and P have the same number of valence electrons.
基金
国家自然科学基金
福建省自然科学基金
关键词
钒磷化物
原子团簇
从头算
等离子体
团簇
:Vanadium phosphorous Cluster Plasma reaction ab initio calculation
