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Based on DFT-GGA calculations, we systematically investigate the structures, electronic and magnetic properties of ConAl (n= 18) clusters. The results indicate that the aluminum prefers to maximize the number of Co-Al bonds by selecting the site which increases the coordination of cobalt atoms with Al. The doped Al makes the stability of ConAl clusters weakened and the magnetism decreased as compared with that of Con+1 clusters. The reduction magnitude of magnetism of the doping Al accords well with recent Stern-Gerlach experimental result for larger ConAlM clusters. In all of the ConAl alloy clusters, the Al atom is found to be aligned antiferromagnetically with its neighbor Co atoms except for Co4Al. As compared with the magnetism of pure Co cluster, the magnetism of ConAl cluster is reduced, which is attributed mainly to nor-magnetism Al element embeding and the weakening of spin polarization of the Co atoms.
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Keywords:
- ConAl alloy clusters /
- geometrical structure /
- magnetism /
- spin polarization
[1] Alonso J A 2000 Chem. Rev. 100 637
[2] Billas Isabelle M L, Châtelain A, de Heer Walt A 1994 Science 265 1682
[3] Billas Isabelle M L, Châtelain A, de Heer Walt A 1997 J. Mag. Mag. Mat. 168 64
[4] Xu X S, Yin S Y, Moro R, de Heer Walt A 2005 Phys. Rev. Lett. 95 237209
[5] Knickelbein M B 2006 J. Chem. Phys. 125 044308
[6] Andriotis A N, Menon M 1998 Phys. Rev. B 57 10069
[7] Datta S, Kabir M, Ganguly S, Sanyal B, Saha-Dasgupta T, Mookerjee A 2007 Phys. Rev. B 76 014429
[8] Dong C D, Gong X G 2008 Phys. Rev. B 78 020409
[9] Rodríguez-López J L, Aguilera-Granja F, Michaelian K, Vega A 2003 Phys. Rev. B 67 174413
[10] Rives S, Catherinot A, Dumas-Bouchiat F, Champeaux C, Videcoq A, Ferrando R 2008 Phys. Rev. B 77 085407
[11] Li Z Q, Gu B L 1993 Phys. Rev. B 47 13611
[12] Ma Q M, Xie Z, Wang J, Liu Y, Li Y C, 2006 Phys. Lett. A 358 289
[13] Yin S Y, Moro R, Xu X S, de Heer W A 2007 Phys. Rev. Lett. 98 113401
[14] Ren F Z, Wang Y X, Tian F Y, Zhao W J, Luo Y H 2008 Acta Phys. Sin. 57 2165 (in chinese) [任凤竹、王渊旭、田付阳、赵文杰、罗有华 2008 57 2165]
[15] Ge G X, Jing Q, Cao H B, Yang Z Q, Tang G H, Yan, H X 2011 Acta Phys. Sin. 60 103102 (in Chinese) [葛桂贤, 井群, 曹海滨, 杨增强, 唐光辉, 闫红霞 2011 60 103102]
[16] Nonose S, Sone Y, Onodera K, Sudo S, Kaya K 1990 J. Phys. Chem. 94 2744
[17] Nakajima A, Kishi T, Sugioka T, Sone Y, Kaya K 1991 J. Phys. Chem. 65 6833
[18] Hihara T, Pokrant S, Becker J A 1998 Chem. Phys. Lett. 294 357
[19] Knickelbein M B 2007 Phys. Rev. B 75 014401
[20] Yin S Y 2006 Ph. D. Dissertation (Atlanta: School of Physics Georgia Institute of Technology)
[21] Ganguly S, Kabir M, Datta S, Sanyal B, Mookerjee A 2008 Phys. Rev. B 78 014402
[22] Shen N F, Wang J L, Zhu L Y 2008 Chem. Phys. Lett. 467 114
[23] Wu P, Yuan L F, Yang J L 2008 J. Phys. Chem. A 112 12320
[24] Rollmann G, Sahoo S, Hucht A, Entel P 2008 Phys. Rev. B 78 134404
[25] Delley B 1990 J. Chem. Phys. 92 508; 2000 113 7756
[26] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[27] Zhang Y, Duan Y N, Zhang J M, Xu K W 2011 J. Mag. Mag. Mat. 323 842
[28] Tian F Y, Jing Q, Wang Y X 2008 Phys. Rev. A 77 013202
[29] Zhao G F, Zhang J, Jing Q, Luo Y H, Wang Y X 2007 J. Chem. Phys. 127 234312
[30] Kant A, Strauss B 1964 J. Chem. Phys. 41 3806
[31] Calleja M, Rey C, Alemany M M G, Gallego L J, Ordejón P, Sánchez-Portal D, Artacho E, Soler J M 1999 Phys. Rev. B 60 2020
[32] Rao B K, Jena P 1990 Appl. Phys. Lett. 57 2308
[33] Deshpande M, Kanhere D G, Pandey R 2005 Phys. Rev. A 71 063202
[34] Deshpande M D, Roy S, Kanhere D G 2007 Phys. Rev. B 76 195423
[35] Kittel C 2005 Introduction to Solid State Physics (8th ed) (Wiley, New York) p50
[36] Wang X, Cao Z X, Lv X, Lin M H, Zhang Q E 2005 J. Chem. Phys. 123 064315
[37] Mazin I I 1999 Phys. Rev. Lett. 83 1427
[38] Duan H M, Zheng Q Q 2001 Phys. Lett. A 280 333
[39] Zhang G W, Feng Y P, Ong C K 1996 Phys. Rev. B 54 17208
[40] Turek I, Hafner J 1992 Phys. Rev. B 46 247
[41] Turek I, Becker C, Hafner J 1992 J. Phys.: Condens. Matter 4 7257
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[1] Alonso J A 2000 Chem. Rev. 100 637
[2] Billas Isabelle M L, Châtelain A, de Heer Walt A 1994 Science 265 1682
[3] Billas Isabelle M L, Châtelain A, de Heer Walt A 1997 J. Mag. Mag. Mat. 168 64
[4] Xu X S, Yin S Y, Moro R, de Heer Walt A 2005 Phys. Rev. Lett. 95 237209
[5] Knickelbein M B 2006 J. Chem. Phys. 125 044308
[6] Andriotis A N, Menon M 1998 Phys. Rev. B 57 10069
[7] Datta S, Kabir M, Ganguly S, Sanyal B, Saha-Dasgupta T, Mookerjee A 2007 Phys. Rev. B 76 014429
[8] Dong C D, Gong X G 2008 Phys. Rev. B 78 020409
[9] Rodríguez-López J L, Aguilera-Granja F, Michaelian K, Vega A 2003 Phys. Rev. B 67 174413
[10] Rives S, Catherinot A, Dumas-Bouchiat F, Champeaux C, Videcoq A, Ferrando R 2008 Phys. Rev. B 77 085407
[11] Li Z Q, Gu B L 1993 Phys. Rev. B 47 13611
[12] Ma Q M, Xie Z, Wang J, Liu Y, Li Y C, 2006 Phys. Lett. A 358 289
[13] Yin S Y, Moro R, Xu X S, de Heer W A 2007 Phys. Rev. Lett. 98 113401
[14] Ren F Z, Wang Y X, Tian F Y, Zhao W J, Luo Y H 2008 Acta Phys. Sin. 57 2165 (in chinese) [任凤竹、王渊旭、田付阳、赵文杰、罗有华 2008 57 2165]
[15] Ge G X, Jing Q, Cao H B, Yang Z Q, Tang G H, Yan, H X 2011 Acta Phys. Sin. 60 103102 (in Chinese) [葛桂贤, 井群, 曹海滨, 杨增强, 唐光辉, 闫红霞 2011 60 103102]
[16] Nonose S, Sone Y, Onodera K, Sudo S, Kaya K 1990 J. Phys. Chem. 94 2744
[17] Nakajima A, Kishi T, Sugioka T, Sone Y, Kaya K 1991 J. Phys. Chem. 65 6833
[18] Hihara T, Pokrant S, Becker J A 1998 Chem. Phys. Lett. 294 357
[19] Knickelbein M B 2007 Phys. Rev. B 75 014401
[20] Yin S Y 2006 Ph. D. Dissertation (Atlanta: School of Physics Georgia Institute of Technology)
[21] Ganguly S, Kabir M, Datta S, Sanyal B, Mookerjee A 2008 Phys. Rev. B 78 014402
[22] Shen N F, Wang J L, Zhu L Y 2008 Chem. Phys. Lett. 467 114
[23] Wu P, Yuan L F, Yang J L 2008 J. Phys. Chem. A 112 12320
[24] Rollmann G, Sahoo S, Hucht A, Entel P 2008 Phys. Rev. B 78 134404
[25] Delley B 1990 J. Chem. Phys. 92 508; 2000 113 7756
[26] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[27] Zhang Y, Duan Y N, Zhang J M, Xu K W 2011 J. Mag. Mag. Mat. 323 842
[28] Tian F Y, Jing Q, Wang Y X 2008 Phys. Rev. A 77 013202
[29] Zhao G F, Zhang J, Jing Q, Luo Y H, Wang Y X 2007 J. Chem. Phys. 127 234312
[30] Kant A, Strauss B 1964 J. Chem. Phys. 41 3806
[31] Calleja M, Rey C, Alemany M M G, Gallego L J, Ordejón P, Sánchez-Portal D, Artacho E, Soler J M 1999 Phys. Rev. B 60 2020
[32] Rao B K, Jena P 1990 Appl. Phys. Lett. 57 2308
[33] Deshpande M, Kanhere D G, Pandey R 2005 Phys. Rev. A 71 063202
[34] Deshpande M D, Roy S, Kanhere D G 2007 Phys. Rev. B 76 195423
[35] Kittel C 2005 Introduction to Solid State Physics (8th ed) (Wiley, New York) p50
[36] Wang X, Cao Z X, Lv X, Lin M H, Zhang Q E 2005 J. Chem. Phys. 123 064315
[37] Mazin I I 1999 Phys. Rev. Lett. 83 1427
[38] Duan H M, Zheng Q Q 2001 Phys. Lett. A 280 333
[39] Zhang G W, Feng Y P, Ong C K 1996 Phys. Rev. B 54 17208
[40] Turek I, Hafner J 1992 Phys. Rev. B 46 247
[41] Turek I, Becker C, Hafner J 1992 J. Phys.: Condens. Matter 4 7257
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