密度泛函理论对ZrnPd团簇结构和性质的研究

金蓉; 谌晓洪

doi:10.7498/aps.59.6955

摘要

用B3LYP/LANL2DZ方法对ZrnPd(n =1—13)团簇的平衡几何结构、能量、频率、电子性质和磁性进行了计算.研究表明,Pd原子位于表面的异构体更为稳定,其中Zr7Pd,Zr12Pd团簇稳定性高,是幻数团簇,此外,相对于ZrnCo与ZrnFe团簇,ZrnPd团簇参与化学反应的能力较弱,化学稳定性更

关键词:

The geometries, stabilities and electronic properties of ZrnPd (n=1—13) clusters have been systematically investigated by using density functional theory B3LYP/LANL2DZ Method. The optimized geometries of the ZrnPd clusters have been considered, and the growth patterns of the ZrnPd clusters have been discussed. The results show that the isomers with Pd atom on the surface of ZrnPd cluster are more stable. On the basis of the optimized geometries, various energetic properties including the average binding energies, the second-order difference of energies, the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), have been calculated for the most stable isomers of ZrnPd clusters. The investigation shows that the ZrnPd (n=7, 12) clusters have high stability and the ZrnPd clusters are more stable in chemical stability than the respective ZrnCo and ZrnFe clusters. Magnetic clusters with higher magnetic moment can be acquired by doping Pd atom to Zrn (n>5) clusters. Mulliken population analysis shows that there is a weak charge transfer from Zr atoms to Pd atom for ZrnPd clusters.

Keywords:

作者及机构信息

金蓉,
谌晓洪

1.
西华大学物理与化学学院,成都 610039

基金项目: 西华大学人才培养基金(批准号:R0723314)和四川省科技厅科技支撑计划(批准号:2009PZ0055)资助的课题.

Authors and contacts

1.
School of Physics and Chemistry,Xihua University,Chengdu 610039,China

参考文献

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施引文献

[1]	Fournier R 2001 J. Chem. Phys. 115 2165
[2]	Wang J L, Wang G H, Zhao J J 2002 Phys. Rev. B 66 035418
[3]	Kumar V, Kawazoe Y 2002 Phys. Rev. B 65 125403
[4]	Kaiming D, Yang J L, Xiao C Y, Wang K L 1996 Phys. Rev. B 54 2191
[5]	Bae Y C, Osanai H, Kumar V, Kawazoe Y 2004 Phys. Rev. B 70 195413
[6]	Reddy B V, Nayak S K, Khanna S N, Rao B K, Jena P 1999 Phys. Rev. B 59 5214
[7]	Reuse F A, Khanna S N 1995 Chem. Phys. Lett. 234 77
[8]	Reuse F A, Khanna S N, Bernel S 1995 Phys. Rev. B 52 11650
[9]	Bucher J P, Doaglass D C, Bloomfield L A 1991 Phys. Rev. Lett. 66 3052
[10]	Li Z Q, Gu B L 1993 Phys. Rev. B 47 13611
[11]	Bobadova-Parvanova P, Jackson K A, Srinivas S, Horoi M 2005 J. Chem. Phys. 122 014310
[12]	Zhang L, Zhang C B, Qi Y 2007 Chin. Phys. 16 77
[13]	Turgut B, Sakir E, Masaru H, Shoichi T 2000 Physica E 8 223
[14]	Wang C C, Zhao R N, Han J G 2006 J. Chem. Phys. 124 194301
[15]	Zhao W J, Lei X L,Yang Y L,Yang Z, Luo Y H 2007 Acta Phys. Sin. 56 5209 (in Chinese)[赵文杰、雷雪玲、闫玉丽、杨致、罗有华 2007 56 5209]
[16]	Garcia-Rodeja J, Rey C, Gallego L J 1994 Phys. Rev. B 49 8495
[17]	Efremenko I, Sheintuch M 1998 Sur. Sci. 414 148
[18]	Rogan J, García G, Valdivia J A, Orellana W, Romero A H, Ramírez R, Kiwi M 2005 Phys. Rev. B 72 115421
[19]	Li C S, Cao Z X, Wu W, Lin M H, Zhang Q E 2005 Chem. J. Chin. Univ. 26 116 (in Chinese) [李春森、曹泽星、吴玮、林梦海、张乾二 2005 高等学校化学学报 26 116]
[20]	Deng K M, Yang J L, Xiao C Y, Wang K L 1996 Phys. Rev. B 54 11907
[21]	Zhao W J, Wang Q L, Ren F Z, Luo Y H 2007 Acta Phys. Sin. 56 5746 (in Chinese) [赵文杰、王清林、任凤竹、罗有华 2008 56 5746]
[22]	Ren F Z, Wang Y X, Tian F Y, Zhao W J, Luo Y H 2007 Acta Phys. Sin. 56 2165 (in Chinese) [任凤竹、王渊旭、田付阳、赵文杰、罗有华 2007 56 2165]
[23]	Masaki S, Koji W, Kenji S, Kenji S 1999 J. Phys. Chem. 111 235
[24]	Gu J, Wang S Y, Gou B C 2009 Acta Phys. Sin. 58 3338 (in Chinese) [顾娟、王山鹰、苟秉聪 2009 58 3338]
[25]	Kim H Y, Kim H G, Ryu J H, Lee H M 2007 Phys. Rev. B 75 212105
[26]	Nigam S, Majumder C, Kulshreshtha S K 2007 Phys. Rev. B 76 195430
[27]	Rapallo A, Rossi G, Ferrando R 2005 J. Chem. Phys. 122 194309
[28]	Sahu B R, Ge Maofa, Leonard Kleinman 2003 Phys. Rev. B 67 115420
[29]	Ge G X, Yang Z Q, Gao H B 2009 Acta Phys. Sin. 58 6128 (in Chinese) [葛桂贤、杨增强、曹海滨 2009 58 6128]
[30]	Koretsky G M, Kerns K P, Nieman G C, Knickelbein M B, Riley S J 1999 J. Phys. Chem. A 103 1997
[31]	Du Q, Wang L, Chen X H, Wang H Y, Gao T, Zhu Z H 2009 Acta Phys. Sin. 58 178 (in Chinese) [杜泉、王玲、谌晓洪、王红艳、高涛、朱正和 2009 58 178]
[32]	Becke A D 1988 Phys. Rev. A 38 3098
[33]	Lee C, Yang W, Parr R G 1988 Phys. Rev. B 27 785
[34]	Wadt W R, Hay P J 1985 J. Chem. Phys. 82 284
[35]	Guo J J, Yang J X, Die D, Yu G F, Jiang G 2005 Acta Phys. Sin. 54 3571(in Chinese) [郭建军、杨继先、迭东、于桂凤、蒋刚 2005 54 3571]
[36]	Ni Y 2005 Ph. D. Dissertation (Chengdu:Sichuan University) 116 (in Chinese) [倪羽 2005 博士论文(成都:四川大学)]
[37]	Ho J, Ervin K M, Polak M L, Gilles M K, Lineberger W C 1991 J. Chem. Phys. 95 4845
[38]	Balasubramanian K 1988 J. Chem. Phys. 89 6310

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