Structures and Stabilities of Nin(n=31―35) Clusters

高等学校化学研究 ›› 2012, Vol. 28 ›› Issue (2): 291-294 .

Structures and Stabilities of Ni_n(n=31―35) Clusters

SONG Wei¹, Lü Wen-cai^1,2, ZANG Qing-jun², LI Qiu-xia¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P. R. China;
2. Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao 266071, P. R. China

收稿日期:2011-05-03 修回日期:2011-08-22 出版日期:2012-03-25 发布日期:2012-03-08
通讯作者: Lü Wen-cai E-mail:wencailu@jlu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(Nos.21043001 and 20773047).

Structures and Stabilities of Ni_n(n=31―35) Clusters

SONG Wei¹, Lü Wen-cai^1,2, ZANG Qing-jun², LI Qiu-xia¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P. R. China;
2. Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao 266071, P. R. China

Received:2011-05-03 Revised:2011-08-22 Online:2012-03-25 Published:2012-03-08
Supported by:
Supported by the National Natural Science Foundation of China(Nos.21043001 and 20773047).

摘要/Abstract

摘要： The lowest-energy structures and properties of neutral nickel clusters Ni_n(n=31―35) were studied by a combination method of genetic algorithm(GA) searching with a tight-binding potential and the density functional theory(DFT) calculations. Structural candidates obtained from our GA search were further optimized with first-principles calculations. Four typical isomers of lower-energy neutral Ni_n(n=31―35) clusters were shown, as well as their binding energies per atom(E_b), second differences in energy and magnetic moment. The medium-sized nickel clusters in a size range from 31 atoms to 35 atoms were found to favor the distorted double-icosahedron-like structures. The fragments composed of the central atoms appear as some small stable clusters.

关键词: Nickel cluster, Double-icosahedron, Magnetic property

Abstract: The lowest-energy structures and properties of neutral nickel clusters Ni_n(n=31―35) were studied by a combination method of genetic algorithm(GA) searching with a tight-binding potential and the density functional theory(DFT) calculations. Structural candidates obtained from our GA search were further optimized with first-principles calculations. Four typical isomers of lower-energy neutral Ni_n(n=31―35) clusters were shown, as well as their binding energies per atom(E_b), second differences in energy and magnetic moment. The medium-sized nickel clusters in a size range from 31 atoms to 35 atoms were found to favor the distorted double-icosahedron-like structures. The fragments composed of the central atoms appear as some small stable clusters.

Key words: Nickel cluster, Double-icosahedron, Magnetic property

SONG Wei, Lü Wen-cai, ZANG Qing-jun, LI Qiu-xia. Structures and Stabilities of Ni_n(n=31―35) Clusters[J]. 高等学校化学研究, 2012, 28(2): 291-294 .

SONG Wei, Lü Wen-cai, ZANG Qing-jun, LI Qiu-xia. Structures and Stabilities of Ni_n(n=31―35) Clusters[J]. Chemical Research in Chinese Universities, 2012, 28(2): 291-294 .

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Structures and Stabilities of Ni_n(n=31―35) Clusters

Structures and Stabilities of Ni_n(n=31―35) Clusters

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