CAJ | 학술논문

应用密度泛函理论的B3LYP方法，在6-31G（d）和6-31++G（d）基组水平上对铜团簇(Cu)n（n=2~7）进行了研究，计算得到了铜团簇的各种稳定构型、总能量、团簇束缚能，以及n=4时铜团簇的红外振动光谱。通过能量最小化原理，确定了各尺寸铜团簇的最稳定构型，并利用二阶差分和分裂能理论，讨论了6种最稳定结构的生长规律，结果表明，n=4时的团簇结构最为稳定，具有明显的幻数特征，n=5时的团簇结构出现区域不稳定的特性。
응용밀도범함이론적B3LYP방법，재6-31G（d）화6-31++G（d）기조수평상대동단족(Cu)n（n=2~7）진행료연구，계산득도료동단족적각충은정구형、총능량、단족속박능，이급n=4시동단족적홍외진동광보。통과능량최소화원리，학정료각척촌동단족적최은정구형，병이용이계차분화분렬능이론，토론료6충최은정결구적생장규률，결과표명，n=4시적단족결구최위은정，구유명현적환수특정，n=5시적단족결구출현구역불은정적특성。
The copper cluster (Cu)n ( n=2~7 ) was studied at the 6-31G(d) and 6-31++G(d) basis sets level, using the B3LYP method of density functional theory. Through calculation, different structures, energies, binding energies and infra-red spectrum of copper cluster for n=4 were gained. Using minimize energy theory, the most stable structure of different size of copper cluster was confirmed. Finally, the second differential theory and dissociation theory were used to discuss the growth law of six kind of structures in the most stable copper clusters. The results showed that the cluster for n=4 was the most stable one and had the feature of magic number. But the stability of the cluster for n=5 had the feature of local minimum.