Density functional theory study on Ni-doped MgnNi (n = 1-7) clusters

doi:10.1088/1674-1056/19/3/033601

Abstract The possible geometrical and the electronic structures of small Mg_nNi (n = 1-7) clusters are optimised by the density functional theory with a LANL2DZ basis set. The binding energy, the energy gap, the electron affinity, the dissociation energy and the second difference in energy are calculated and discussed. The properties of Mg_nNi clusters are also discussed when the number of Mg atom increases.

Keywords: density functional theory magnesium nickel clusters structure of ground state

Received: 08 July 2009
Revised: 16 September 2009
Accepted manuscript online:

PACS:	61.46.Bc	(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	71.15.Nc	(Total energy and cohesive energy calculations)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant No.~10676022).

Cite this article:

Chen Xue-Feng(陈雪风), Zhang Yan(张岩), Qi Kai-Tian(齐凯天), Li Bing(李兵), Zhu Zheng-He(朱正和), and Sheng Yong(盛勇) Density functional theory study on Ni-doped Mg_nNi (n = 1-7) clusters 2010 Chin. Phys. B 19 033601

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Density functional theory study on Ni-doped MgnNi (n = 1-7) clusters

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Density functional theory study on Ni-doped Mg_nNi (n = 1-7) clusters