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

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

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33601-033601.doi: 10.1088/1674-1056/19/3/033601

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

陈雪风¹, 张岩¹, 齐凯天¹, 李兵¹, 盛勇¹, 朱正和²

(1)College of Material Science and Engineering, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2009-07-08 修回日期:2009-09-16 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No.~10676022).

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

Chen Xue-Feng(陈雪风)^a), Zhang Yan(张岩)^a), Qi Kai-Tian(齐凯天)^a), Li Bing(李兵)^a), Zhu Zheng-He(朱正和)^b), and Sheng Yong(盛勇)^a)†

^a College of Material Science and Engineering, Sichuan University, Chengdu 610065, China; ^b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2009-07-08 Revised:2009-09-16 Online:2010-03-15 Published:2010-03-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No.~10676022).

摘要/Abstract

摘要： 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.

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.

Key words: density functional theory, magnesium nickel clusters, structure of ground state

中图分类号: (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))

61.46.Bc

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)

陈雪风, 张岩, 齐凯天, 李兵, 朱正和, 盛勇. Density functional theory study on Ni-doped Mg_nNi (n=1-7) clusters[J]. 中国物理B, 2010, 19(3): 33601-033601.

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[J]. Chin. Phys. B, 2010, 19(3): 33601-033601.

参考文献 21

[1]	Andrey L, Ilia A S, Andrey V S and Walter G2003 Phys. Rev. A 67 063203
[2]	Kuznetsov V M, Kadyrov R I and Rudenskii G E 1998 J. Mater. Sci. Technol. 14 320
[3]	Wang G H 2000 Progress in Physics 14 121(in Chinese)
[4]	Brack M 1993 Rev. Mod. Phys. 65 677
[5]	Xie Z, Ma Q M, Wang J, Liu Y and Li Y C 2007 Chin. Phys. 16 3637
[6]	Bulgakov A V, Bobrenok O F and Kosyakov V I 2000 Chem. Phys. Lett. 19 320
[7]	Ren Z Y, Hou R, Guo P, Gao J K, Du G H and Wen Z Y 2008 Chin. Phys. B17 2116
[8]	Sarah D, Thomas V and Mortimer J 2002 Chem. Phys. 116 1536
[9]	Chen Y H, Zhang C R and Ma J 2006 Acta Phys. Sin. 55 0171 (in Chinese)
[10]	Sheng Y, Mao H P and Tu M S 2008 Acta Phys. Sin. 57 4153 (in Chinese)
[11]	Imai Y and Watanale A 2006 J. Mater. Sci. 41 2435
[12]	Imam M A 1999 J. Mater. Sci . 34 2655
[13]	Lombardi J R and Davis B 2002 Chem. Rev. 102 2431
[14]	Zhang Z, Hu W Y and Xiao S F 2006 Phys. Rev. B 73 125443
[15]	Vijay Kumar and Roberto Car 1991 Phys. Rev. B 44 15
[16]	Jasena P V, Gonzaleza E A and Brizuelaa G 2007 Int. J. Hydrogen Energy 32 4943
[17]	Noreus D and Werner P E 1981 Mater. Res. Bull. 16 199
[18]	Genossar J and Rudman P S J 1981 Phys. Chem. Solids 42 611
[19]	Reily J J and Wiswall Jr R H 1968 Inorg. Cheistry 7 2254
[20]	Broedersz C P, Gremaud R, Dam B and Griessen R 2008 Phys. Rew. B 77 024204
[21]	Nor?us D and Werner P E 1982 Acta Chemica Scandinavica A 36 847

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

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 21

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Song-Guo Xi(奚松国), Qing-Yang Li(李青阳), Yan-Fei Hu(胡燕飞), Yu-Quan Yuan(袁玉全), Ya-Ru Zhao(赵亚儒), Jun-Jie Yuan(袁俊杰), Meng-Chun Li(李孟春), and Yu-Jie Yang(杨雨杰). Probing structural and electronic properties of divalent metal Mg_n+1 and SrMg_n (n = 2–12) clusters and their anions[J]. 中国物理B, 2022, 31(1): 16106-016106.
[2]	Xue-Fen Kan(阚雪芬), Cheng Yin(殷澄), Zhuang-Qi Cao(曹庄琪), Wei Su(苏巍), Ming-Lei Shan(单鸣雷), and Xian-Ping Wang(王贤平). Fractal microstructure of Ag film via plasma discharge as SERS substrates[J]. 中国物理B, 2021, 30(12): 125201-125201.
[3]	Hongyu Zhang(张红钰), Wen Zhao(赵闻), Yaotian Liu(刘耀天), Jiali Chen(陈佳丽), Xinyue Wang(王欣月), and Cuicui Lu(路翠翠). Photonic-plasmonic hybrid microcavities: Physics and applications[J]. 中国物理B, 2021, 30(11): 117801-117801.
[4]	王登峰, 梁继然, 李昌青, 闫文君, 胡明. Room temperature NO₂ gas sensing of Au-loaded tungsten oxide nanowires/porous silicon hybrid structure[J]. 中国物理B, 2016, 25(2): 28102-028102.
[5]	陆颖, 滕翠娟, 李颖, 王惠, 徐春华, 胡书新, 李明. Growth of PbS nanoclusters on specific sites of programmed oligodeoxynucleotides[J]. 中国物理B, 2015, 24(1): 16101-016101.
[6]	陈明, 李爽, 崔清强, 刘向东. Silicon micro-hemispheres with periodic nanoscale rings produced by the laser ablation of single crystalline silicon[J]. 中国物理B, 2013, 22(10): 106101-106101.
[7]	张孟,冯晓娟,赵丽霞,张红雨,罗有华. High stability of the goldalloy fullerenes:A density functional theory investigation of M₁₂@Au₂₀ (M=Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters[J]. 中国物理B, 2012, 21(5): 56102-056102.
[8]	肖绪洋. [J]. 中国物理B, 2012, 21(4): 46102-046102.
[9]	侯兆阳, 刘让苏, 田泽安, 王晋国. Icosahedral medium-range order formed in Mg₇₀Zn₃₀ metallic glass: a larger-scale molecular dynamics simulation[J]. 中国物理B, 2011, 20(6): 66102-066102.
[10]	李迎春, 杨传路, 孙美玉, 李晓霞, 安义鹏, 王美山. Geometrical, energetic and electronic properties of Au_n–(C₃H₆O)_m complexes (n=3,5, m ≤ n): A density functional theory study[J]. 中国物理B, 2010, 19(8): 83602-083602.
[11]	赵嵩卿, 杨立敏, 刘闻炜, 赵昆, 周岳亮, 周庆莉. Angle-sensitive and fast photovoltage of silver nanocluster embeded ZnO thin films induced by 1.064-μm pulsed laser[J]. 中国物理B, 2010, 19(8): 87204-087204.
[12]	张林, 李蔚, 王绍青. Coalescence between Cu₅₇ and Cu₅₈ clusters at a room temperature: molecular dynamics simulations[J]. 中国物理B, 2010, 19(7): 73601-073601.
[13]	陈振岗, 谢尊, 李有成, 马庆敏, 刘英. Stability of small Ni－Ti bimetallic clusters studied by density functional theory[J]. 中国物理B, 2010, 19(4): 43102-043102.
[14]	张孟, 冯晓娟, 赵丽霞, 贺黎明, 罗有华. Density-functional investigation of 3d,4d,5d impurity doped Au₆ clusters[J]. 中国物理B, 2010, 19(4): 43103-043103.
[15]	齐凯天, 毛华平, 王红艳, 盛勇. Geometric, stable and electronic properties of Au_n-2Y₂ (n=3-8) clusters[J]. 中国物理B, 2010, 19(3): 33602-033602.

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

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 21

相关文章 15

Metrics

本文评价

推荐阅读 0

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

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