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