Density functional calculations on 13-atom Pd12M (M=Sc-Ni) bimetallic clusters

doi:10.1088/1674-1056/21/11/117101

中国物理B ›› 2012, Vol. 21 ›› Issue (11): 117101-117101.doi: 10.1088/1674-1056/21/11/117101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters

唐春梅, 陈声伟, 朱卫华, 陶成君, 张爱梅, 巩江峰, 邹华, 刘明熠, 朱峰

College of Science, Hohai University, Nanjing 210098, China

收稿日期:2012-04-23 修回日期:2012-05-04 出版日期:2012-10-01 发布日期:2012-10-01
基金资助:
Project supported by the Special Foundation of the National Natural Science, China (Grant Nos. 11104062, 10947132, and 11004047), the Excellent Innovation Personal Support Plan of Hohai University, China, and the Fundamental Research Funds for the Central Universities of China (Grant No. 2012B12914).

Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters

Tang Chun-Mei (唐春梅), Chen Sheng-Wei (陈声伟), Zhu Wei-Hua (朱卫华), Tao Cheng-Jun (陶成君), Zhang Ai-Mei (张爱梅), Gong Jiang-Feng (巩江峰), Zou Hua (邹华), Liu Ming-Yi (刘明熠), Zhu Feng (朱峰 )

College of Science, Hohai University, Nanjing 210098, China

Received:2012-04-23 Revised:2012-05-04 Online:2012-10-01 Published:2012-10-01
Contact: Tang Chun-Mei E-mail:tcmnj@163.com
Supported by:
Project supported by the Special Foundation of the National Natural Science, China (Grant Nos. 11104062, 10947132, and 11004047), the Excellent Innovation Personal Support Plan of Hohai University, China, and the Fundamental Research Funds for the Central Universities of China (Grant No. 2012B12914).

摘要/Abstract

摘要： The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd₁₂M (M=Sc-Ni) are studied using the semi-core pseudopots density functional theory. The groundstate geometric structure of the Pd₁₂M cluster is probably of pseudoicosahedron. The I_h-Pd₁₂M cluster has the most thermodynamic stability in five different symmetric isomers The energy gap shows that Pd₁₂M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd₁₂M cluster. The magnetic moment of Pd₁₂M varies from 0 to 5 μ_B, implying that it has a potential application in new nanomaterials with tunable magnetic properties.

关键词: transition metal, electronic properties, magnetic properties, density functional theory

Abstract: The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd₁₂M (M=Sc-Ni) are studied using the semi-core pseudopots density functional theory. The groundstate geometric structure of the Pd₁₂M cluster is probably of pseudoicosahedron. The I_h-Pd₁₂M cluster has the most thermodynamic stability in five different symmetric isomers The energy gap shows that Pd₁₂M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd₁₂M cluster. The magnetic moment of Pd₁₂M varies from 0 to 5 μ_B, implying that it has a potential application in new nanomaterials with tunable magnetic properties.

Key words: transition metal, electronic properties, magnetic properties, density functional theory

中图分类号: (Transition metals and alloys)

71.20.Be

31.15.eg (Exchange-correlation functionals (in current density functional theory)) 36.40.Cg (Electronic and magnetic properties of clusters)

唐春梅, 陈声伟, 朱卫华, 陶成君, 张爱梅, 巩江峰, 邹华, 刘明熠, 朱峰 . Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters[J]. 中国物理B, 2012, 21(11): 117101-117101.

Tang Chun-Mei (唐春梅), Chen Sheng-Wei (陈声伟), Zhu Wei-Hua (朱卫华), Tao Cheng-Jun (陶成君), Zhang Ai-Mei (张爱梅), Gong Jiang-Feng (巩江峰), Zou Hua (邹华), Liu Ming-Yi (刘明熠), Zhu Feng (朱峰 ). Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters[J]. Chin. Phys. B, 2012, 21(11): 117101-117101.

参考文献 27

[1]	Wang J L 2007 Phys. Rev. B 75 155422
[2]	Xiang Y, Sun D Y and Gong X G 2000 J. Phys. Chem. A 104 2746
[3]	Kilcoyne A L D, Woodruff D P, Robinson A W, Lindner T H, Somers J S and Bradshaw A M 1991 Surf. Sci 253 107
[4]	Apra E and Fortunelli A 2003 J. Phys. Chem. A 107 2934
[5]	Rogan J, Garcia G, Valdivia J A, Orellana W, Romero A H, Ramirez R and Kiwi M 2005 Phys. Rev. B 72 115421
[6]	Zhang W, Ge Q and Wang L 2003 J. Chem. Phys. 118 5793
[7]	Delley B 1990 J. Chem. Phys. 92 508
[8]	Delley B 1998 Int. J. Quant. Chem. 69 423
[9]	Becke A D 1988 Phys. Rev. A 38 3098
[10]	Lee C, Wang W and Parr R G 1998 Phys. Rev. B 37 785
[11]	Bock C W and Trachtman M 1994 J. Phys. Chem. 98 95
[12]	Fletcher R 1980 Practical Methods of Optimization, Vol. 1 (New York: Wiley)
[13]	Valerio G and Toulhoat H 1996 J. Phys. Chem. 100 10827
[14]	Seminario J M, Zacarias A G and Castro M 1997 Int. J. Quant. Chem. 61 515
[15]	Huber K P and Herzberg G 1979 Constants of Diatomic Molecules Molecular Spectra and Molecular Structure (Vol. 4) (New York: Van Nostrand Reinhold)
[16]	Liu Y Z, Deng K M, Yuan Y B, Chen X, Wu H P and Wang X 2009 Chem. Phys. Lett. 469 321
[17]	Wang J and Han J G 2005 J. Chem. Phys. 123 064306
[18]	Cui L F, Huang X, Wang L M, Zubarev D Y. Boldyrev A I, Li J and Wang L S 2006 J. Am. Chem. Soc. 128 8390
[19]	Nava P, Sierka M and Ahlrichs R 2003 Phys. Chem. Chem. Phys. 5 3372
[20]	Lu L H, Sun K C and Chen C 1998 Int. J. Quant. Chem. 67 187
[21]	Aihara J I 1999 Theor. Chem. Acc. 102 134
[22]	Wang J and Han J G 2007 Chem. Phys. 342 253
[23]	Parr R G, Donnelly R A, Levy M and Palke W E 1978 J. Chem.Phys. 68 3801
[24]	Parr R G and Pearson R G 1983 J. Am. Chem. Soc. 105 7512
[25]	Geerings P Proft F D and Langenaeker W 2003 Chem. Rev. 103 1793
[26]	Chen L, Zhou C G, Wu J P and Kumar T J D 2007 Int. J. Quant. Chem. 107 1632
[27]	Mpourmpakis G, Froudakis G E, Andriotis A N and Menon M 2003 Phys. Rev. B 68 125407

Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters

Density functional calculations on 13-atom Pd₁₂M (M=Sc-Ni) bimetallic clusters

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