Stability of small Ni－Ti bimetallic clusters studied by density functional theory
Chen Zhen-Gang(陈振岗)a)b), Xie Zun(谢尊) a)†, Li You-Cheng(李有成)a), Ma Qing-Min(马庆敏)a), and Liu Ying(刘英) a)
Department of Physics and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050016, China;Department of Basic Courses, Hebei Botou Vocational College, Botou 062150, Hebei Proveince, China
Abstract The low-energy structures and the electronic and the magnetic properties of small NiTi (--) and NiTi (, , ) 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 NiTi 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.
(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).
Cite this article:
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
[1]
Alonso J A 2000 Chem. Rev. 100 637
[2]
Sinfelt J H 1983 Bimetallic Catalysts: Discoveries, Concepts and Applications (New York: Wiley)
[3]
Gou B C, Gu J and Wang S Y 2009 Acta Phys. Sin. 58 3338 (in Chinese)
[4]
Feng C J, Xue Y H, Zhang X C and Zhang X Y 2009 Chin. Phys. B 18 1436
[5]
Mao H P, Sheng Y and Tu M J 2008 Acta Phys. Sin. 57 4153 (in Chinese)
[6]
Chen X, Deng K M, Wang N Y, Xiao C Y, Yang J and Zhu D J 2009 Acta Phys. Sin. 58 3112 (in Chinese)
[7]
Cao T T, Feng X J, Liang X, Luo Y H and Zhao L X 2009 Chin. Phys. B 18 2709
[8]
Zu X T, Wan F R, Zhu S and Wang L M 2004 J. Phys. B 351 59
[9]
Li A Y, Wang X C, Wen Y H and Zhu Z Z 2006 Chin. Phys. Lett. 23 182
[10]
Liu H B, Canizal G, Schabes-Retchkiman P S and Ascencio J A 2006 J. Phys. Chem.} B 110 12333
[11]
Tan K, Gu Y B and Lin M H 2005 Chem. Res. Chin. U. 21 96
[12]
Venkataramanan N S 2008 J. Mol. Struct. ( THEOCHEM}) 856 9
[13]
Xie Z, Ma Q M, Liu Y and Li Y C 2005 Phys. Lett. A 342 459
[14]
Liu N, Ma Q M and Xie Z 2007 Chem. Phys. Lett. 436 184
[15]
Ma Q M, Xie Z, Wang J, Liu Y and Li Y C 2007 Phys. Rev. B 76 035412
[16]
Delley B 1990 J. Chem. Phys. 92 508
[17]
Delley B 1991 J. Chem. Phys. 94 7245
[18]
Reuse F A and Khanna S N 1995 Chem. Phys. Lett. 234 77
[19]
Wang S Y, Yu J Z, Mizuseki H, Yan J A, Kawazoe Y and Wang C Y 2004 J. Chem. Phys. 120 8463
[20]
Wang S Y, Duan W H and Wang C Y 2002 Phys. Rev. B 65 165424
[21]
Becke A D 1988 J. Chem. Phys. 88 2547
[22]
Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
[23]
Doverstal M, Karlsson L, Lindgren B and Sassenberg U 1997 Chem. Phys. Lett. 270 273
[24]
Pinegar J C, Langenberg J D, Arrington C A, Spain E M and Morse M D 1995 J. Chem. Phys. 102 666
[25]
Moskovits M and Hulse J E 1977 J. Chem. Phys. 66 3988
[26]
Bauschlicher C W, Partridge H, Langhoff S R and Rosi M 1991 J. Chem. Phys. 95 1057
[27]
Sickafoose S M, Morse M D and Hales D A 2001 Can. J. Phys. 79 229
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
