B_nCu^(0,±)(n=1~8)团簇结构的研究  

A Study on Geometrical Structures of B_n Cu^(0,±)( n=1~8) Clusters

作　　者：李向富[1] 李高清[1] 

机构地区：[1]陇东学院电气工程学院,甘肃庆阳745000

出　　处：《陇东学院学报》2014年第1期22-24,共3页Journal of Longdong University

摘　　要：采用密度泛函理论中的广义梯度近似方法研究了B n Cu0,±(n=1~8)团簇的结构和稳定性。由最小振动频率均是正值可知所得结构均是局域或全局稳定结构;B n Cu0,±(n=1~2)团簇呈平面结构,B n Cu0,±(n=3~8)团簇呈立体结构;中性、阳离子和阴离子团簇中与Cu0,±原子相配位的原子间平均键长很相近。Geometrical structures of BnCu0, ±（n=1~8） clusters are studied by using generalized gradient ap-proximation in the density functional theory .That the minimum vibration frequency is unexceptionally positive determines some or all of the structures are stable .The structures of Bn Cu0, ±（n=1~2） clusters are planar, and that of BnCu0, ±（n=3~8） clusters are three-dimensional.Among the neutral,cationic and anionic clus-ters,the average bond lengths between atoms which coordinate with Cu 0, ± atom are similar.

关 键 词：密度泛函理论 BnCu0 ±团簇 结构 稳定性 

分 类 号：O641[理学—物理化学]