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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.
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Keywords:
- ZrnPd cluster /
- density-functional theory /
- equilibrium geometries /
- stability and magnetism
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[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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[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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