Zhang Wen-Qing, Sun Jian-Min, Zhao Gao-Feng, Zhi Li-Li
School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China.
J Chem Phys. 2008 Aug 14;129(6):064310. doi: 10.1063/1.2968542.
The structural and electronic properties of In(n)N(n=1-13) clusters have been investigated by density-functional theory with the generalized gradient approximation. The results indicate that the equilibrium structures of In(n)N are linear for n=1,2, planar for n=3-5, and three dimensional for n=6-13. Maximum peaks were observed for In(n)N clusters at n=3,7,9 on the size dependence for second-order energy difference. These imply that these clusters possess relatively higher stability, which is consistent with the case of binding energy per atom. Moreover, the results show that the bonding in small In(n)N clusters has a little ionic character by Mulliken population analysis. The energy gap between the highest occupied and lowest unoccupied molecular orbitals, the vertical ionization potential and electron vertical affinity (VIP and VEA) form an even-odd alternating pattern with increasing cluster size. In general, the VIP tends to lower as the cluster size increases, while the VEA tends to increase as the cluster size increases.
采用广义梯度近似的密度泛函理论研究了In(n)N（n = 1 - 13）团簇的结构和电子性质。结果表明，In(n)N的平衡结构在n = 1、2时为线性，n = 3 - 5时为平面结构，n = 6 - 13时为三维结构。在二阶能量差的尺寸依赖性方面，In(n)N团簇在n = 3、7、9处观察到最大峰值。这意味着这些团簇具有相对较高的稳定性，这与每个原子的结合能情况一致。此外，结果表明，通过Mulliken布居分析，小In(n)N团簇中的键具有一定的离子性。最高占据分子轨道和最低未占据分子轨道之间的能隙、垂直电离势和电子垂直亲和势（VIP和VEA）随着团簇尺寸的增加形成奇偶交替模式。一般来说，VIP随着团簇尺寸的增加而趋于降低，而VEA随着团簇尺寸的增加而趋于增加。
