Stability of small Ni－Ti bimetallic clusters studied by density functional theory

doi:10.1088/1674-1056/19/4/043102

Abstract The low-energy structures and the electronic and the magnetic properties of small Ni$_{n}$Ti$_{n}$ ($n=1$--$6$) and Ni$_{m}$Ti$_{n}$ ($1 \le n \le 4$, $1 \le m \le 4$, $n \ne m$) clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni$_{m}$Ti$_{n}$ clusters prefers to form rich Ti--Ni and Ti--Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A M\"{u}lliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.

Keywords: Ni$_{m}$Ti$_{n}$ clusters lowest-energy structure electronic and magnetic properties

Received: 03 July 2009
Revised: 20 October 2009
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	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)
	75.30.Cr	(Saturation moments and magnetic susceptibilities)

Fund: Project supported by the National Natural Science Foundation of China (Grant No.~10874039), and the Natural Science Foundation of Hebei Province of China (Grant Nos.~A2009000246 and 2009000243).

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Chen Zhen-Gang(陈振岗), Xie Zun(谢尊), Li You-Cheng(李有成), Ma Qing-Min(马庆敏), and Liu Ying(刘英) Stability of small Ni－Ti bimetallic clusters studied by density functional theory 2010 Chin. Phys. B 19 043102

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Stability of small Ni－Ti bimetallic clusters studied by density functional theory

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