Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
J Phys Chem A. 2009 Dec 24;113(51):14022-8. doi: 10.1021/jp908084u.
The geometrical structures, relative stabilities, electronic, and magnetic properties of zinc-doped gold cluster anions Au(n)Zn(-) (2 < or = n < or = 10) have been systematically investigated by means of first-principles density functional calculations at the B3LYP level. The results show that the most stable isomers have a planar structure and resemble pure gold cluster anions in shape, and no 3D isomers were obtained. Calculated dissociation energy, the second difference energy, and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The first vertical detachment energy of the anion clusters were calculated and compared with available experimental results. A good agreement between experimental and theoretical results suggests good prediction of the lowest-energy structures for all clusters calculated in the present study. Furthermore, both the local and total magnetic moments display a pronounced odd-even oscillation with the number of gold atoms.
采用第一性原理密度泛函理论 B3LYP 方法，系统研究了锌掺杂金团簇阴离子 Au(n)Zn(-)（2≤n≤10）的几何结构、相对稳定性、电子和磁性质。结果表明，最稳定的异构体具有平面结构，在形状上类似于纯金团簇阴离子，且未得到 3D 异构体。计算得到的离解能、二阶差分能和最高占据轨道-最低未占据轨道能隙随团簇尺寸的变化呈现出明显的奇偶交替现象。计算了阴离子团簇的第一垂直离解能，并与可用的实验结果进行了比较。实验和理论结果之间的良好一致性表明，对本研究中计算的所有团簇的最低能量结构具有良好的预测能力。此外，局部和总磁矩随金原子数表现出明显的奇偶振荡。
