CdnSn(1≤n≤12)团簇结构与电子性质的密度泛函理论研究

The Structures and Electronic Properties of CdnSn(1≤n≤12) Clusters have been Studied by Using Density-functional Theory

采用基于密度泛函理论的Dmol3模拟软件包对CdnSn(1≤n≤12)团簇的几何结构进行优化,并对其能量、频率以及电子性质进行了模拟分析。结果表明,当n=1～3时,团簇的最低能量结构是平面结构;当n=4～12时,团簇的最低能量结构可以看成是由Cd2S2和Cd3S3团簇的最低能量结构连接而成的三维结构。随着团簇尺寸的增大,转移的电荷逐渐增加,转移的电荷量有达到块体中电荷值的趋势。团簇的总能量二阶有限差分,平均结合能以及最高已占据轨道和最低未占据轨道的能隙都显示团簇的幻数为n=3,6和9。

The lowest - energy structures and electronic properties of CdnSn （ 1 ≤n≤12） clusters have been studied by using density -functional theory simulating package DMol3 with the generalized gradient approximation （GGA）. Ring- like structures have been found to be the lowest - energy configurations in the case of the smaller calculated clusters at n = ! ,2 and 3, and three dimensional spheroid configurations for the larger ones at n = 4 - 12. The three dimensional structures may be envisioned as being built from the Cd2S2 and Cd3S3 rings. Calculations show that the magic numbers of CdnSn （ 1≤n≤12） clusters are n =3, 6 and 9. As cluster size increase, the properties of CdnSn clusters trend to bulklike properties in Mulliken atomic charge.