The structural and electronic properties of In(n)N(n = 1-13) clusters

The Journal of Chemical Physics
Wen-Qing ZhangLi-li Zhi

Abstract

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.

References

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Citations

Sep 17, 2010·Physical Chemistry Chemical Physics : PCCP·Chang-Bin Shao, Yi-Hong Ding
Apr 24, 2013·Physical Chemistry Chemical Physics : PCCP·Zhifeng LiuZhilin Hou
Feb 22, 2011·Physical Chemistry Chemical Physics : PCCP·Zhong-hua Cui, Yi-hong Ding
Dec 11, 2020·Inorganic Chemistry·Amlan J KalitaAnkur K Guha

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Methods Mentioned

BETA
x-ray absorption

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