CAJ | 학술논문

采用密度泛函理论中的广义梯度近似方法研究了 BnCu0，±（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；Bn Cu0，±（ n ＝1～2）团簇呈平面结构， BnCu0，±（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。
채용밀도범함이론중적엄의제도근사방법연구료 BnCu0，±（n＝1～8）단족적결구화은정성。유최소진동빈솔균시정치가지소득결구균시국역혹전국은정결구；Bn Cu0，±（ n ＝1～2）단족정평면결구， BnCu0，±（n＝3～8）단족정입체결구；중성、양리자화음리자단족중여 Cu0，±원자상배위적원자간평균건장흔상근。
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.