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采用密度泛函理论中的广义梯度近似（DFT-GGA）对ComAln（m+n ≤ 6）合金团簇进行了系统的几何、电子结构和磁性质研究. 研究结果发现ComAln（m+n ≤ 6）团簇最稳定结构倾向于形成Co–Al成键数最多的构型，其中的Co–Al二元合金团簇的最稳定结构类似于纯钴团簇. 随着Al原子数的增多，团簇的平均磁矩呈线性降低趋势. ComAl（m=2–5）团簇的总磁矩均比Com+1团簇的小4 μB，与实验上对较大CoNAlM 团簇的磁性检测结果获得了很好地符合. ComAln 团簇磁性的降低主要归因于非磁性Al元素的掺入以及Al 掺杂后Co原子的整体自旋极化减弱.
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关键词:
- ComAln 合金团簇 /
- 几何结构 /
- 磁性 /
- 自旋极化
Based on DFT-GGA calculations, we investigate systematically the structural, electronic and magnetic properties of ComAln (m+n ≤ 6) clusters. The calculated results show that the most stable structure of ComAln (m+n ≤ 6) clusters prefers to form the maximized number of Co–Al bonds, and is more similar to the most stable structure of pure cobalt clusters. With increasing Al atom numbers, the average magnetism of the clusters is reduced linearly. The magnetism of the ComAl (m=2–5) clusters is 4 μB smaller than that of Com+1 clusters, this agrees well with the recent Stern-Gerlach's experimental result of magnetism detection for a larger size of CoNAlM cluster. Reduction of the magnetism of ComAln clusters is mainly attributed to the non-magnetic Al element embeded and the weakening of spin polarization of the Co atoms.[1] Billas Isabelle M L, Cha telain A, de Heer Walt A 1994 Science 265 1682
[2] Alonso J A 2000 Chem. Rev. 100 637
[3] Aguilera-Granja F, García-Fuente A, Vega A 2008 Phys. Rev. B 78 134425
[4] Piotrowski M J, Piquini P, Da Silva J L F 2010 Phys. Rev. B 81 155446
[5] Yin S Y, Moro R, Xu X S, de Heer W A 2007 Phys. Rev. Lett. 98 113401
[6] Yin S Y 2006 Ph. D. Dissertation (Atlanta: School of Physics Georgia Institute of Technology)
[7] Wu P, Yuan L F, Yang J L 2008 J. Phys. Chem. A 112 12320
[8] L J, Zhang F Q, Jia J F, Xu X H, Wu H S 2010 J. Mol. Struct. Theochem. 955 14
[9] L J, Qin J P, Wu H S 2013 Acta Phys. Sin. 62 053101 (in Chinese)[吕瑾, 秦健萍, 武海顺 2013 物理学报 62 053101]
[10] 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 物理学报 57 2165]
[11] 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 物理学报 60 103102]
[12] Zhang M, Feng X J, Zhao L X, Zhang HY, Luo Y H 2012 Chin. Phys. B 21 056102 (in Chinese)[张孟, 冯晓娟, 赵丽霞, 张红雨, 罗有华 2012 中国物理 21 056102]
[13] Zhang X R, Yang X, Ding X L 2012 Chin. Phys. B 21 093601 (in Chinese)[张秀荣, 杨星, 丁迅雷 2012 中国物理 21 093601]
[14] Zhang X R, Li Y, Yin L, Wang Y Y 2013 Acta Phys. Sin. 62 023601 (in Chinese)[张秀荣, 李扬, 尹琳, 王杨杨 2013 物理学报 62 023601]
[15] Tang C M, Chen S W, Zhu W H, Tao C J, Zhang A M, Gong J F, Zou H, Liu M Yi, 2012 Chin. Phys. B 21 117101 in Chinese 2012 B 21 117101 (in Chinese) [唐春梅, 陈声伟, 朱卫华, 陶成君, 张爱梅, 巩江峰, 邹华, 刘明熠 2012 中国物理 21 117101]
[16] Venkataramanan N S, Suvitha A, Note, Kawazoe Y 2009 J. Mol. Struct. THEOCHEM 902 72
[17] Yin Y S, Yu S Q, Zhang W W, Ye H N 2009 J. Mol. Struct. Theochem. 902 1
[18] DMol is a density functional theory program distributed by Accelrys, Inc., 2006; Delley B 1990 J. Chem. Phys. 92 508; 2000 113 7756
[19] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20] Kant A, Strauss B 1964 J. Chem. Phys. 41 3806
[21] Rosen B 1970 Spectroscopic Data Relative to Diatomic Molecules (New York Oxford University Press)
[22] Aguilera-Granja F, Vega A 2009 Phys. Rev. B 79 144423
[23] Sun Q, Kandalam A K, Wang Q, Jena P, Kawazoe Y, Marquez M 2006 Phys. Rev. B 73 134409
[24] Ma Q M, Xie Z, Wang J, Liu Y, Li Y C 2006 Phys. Lett. A 358 289
[25] 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
[26] Zhao J J, Guo L 2010 Chin. J. Struct. Chem. 29 816
[27] Behm J M, Brugh D J, Morse M D 1994 J. Chem. Phys. 101 6487
[28] Wang M, Huang X W, Du Z L, Li Y C 2009 Chem. Phys. Lett. 480 258
[29] Sebetci A 2008 Chem. Phys. 354 196
[30] Kittel C 2005 Introduction to Solid State Physics (8th Ed.) (Wiley, New York) p50
[31] Chen M X, Yan X H 2008 J. Chem. Phys. 128 174305
[32] Mpourmpakis G, Froudakis G E, Andriotis A N, Menon M 2005 Phys. Rev. B 72 104417
[33] Mazin I I 1999 Phys. Rev. Lett. 83 1427
[34] Zhang G W, Feng Y P, Ong C K 1996 Phys. Rev. B 54 17208
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[1] Billas Isabelle M L, Cha telain A, de Heer Walt A 1994 Science 265 1682
[2] Alonso J A 2000 Chem. Rev. 100 637
[3] Aguilera-Granja F, García-Fuente A, Vega A 2008 Phys. Rev. B 78 134425
[4] Piotrowski M J, Piquini P, Da Silva J L F 2010 Phys. Rev. B 81 155446
[5] Yin S Y, Moro R, Xu X S, de Heer W A 2007 Phys. Rev. Lett. 98 113401
[6] Yin S Y 2006 Ph. D. Dissertation (Atlanta: School of Physics Georgia Institute of Technology)
[7] Wu P, Yuan L F, Yang J L 2008 J. Phys. Chem. A 112 12320
[8] L J, Zhang F Q, Jia J F, Xu X H, Wu H S 2010 J. Mol. Struct. Theochem. 955 14
[9] L J, Qin J P, Wu H S 2013 Acta Phys. Sin. 62 053101 (in Chinese)[吕瑾, 秦健萍, 武海顺 2013 物理学报 62 053101]
[10] 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 物理学报 57 2165]
[11] 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 物理学报 60 103102]
[12] Zhang M, Feng X J, Zhao L X, Zhang HY, Luo Y H 2012 Chin. Phys. B 21 056102 (in Chinese)[张孟, 冯晓娟, 赵丽霞, 张红雨, 罗有华 2012 中国物理 21 056102]
[13] Zhang X R, Yang X, Ding X L 2012 Chin. Phys. B 21 093601 (in Chinese)[张秀荣, 杨星, 丁迅雷 2012 中国物理 21 093601]
[14] Zhang X R, Li Y, Yin L, Wang Y Y 2013 Acta Phys. Sin. 62 023601 (in Chinese)[张秀荣, 李扬, 尹琳, 王杨杨 2013 物理学报 62 023601]
[15] Tang C M, Chen S W, Zhu W H, Tao C J, Zhang A M, Gong J F, Zou H, Liu M Yi, 2012 Chin. Phys. B 21 117101 in Chinese 2012 B 21 117101 (in Chinese) [唐春梅, 陈声伟, 朱卫华, 陶成君, 张爱梅, 巩江峰, 邹华, 刘明熠 2012 中国物理 21 117101]
[16] Venkataramanan N S, Suvitha A, Note, Kawazoe Y 2009 J. Mol. Struct. THEOCHEM 902 72
[17] Yin Y S, Yu S Q, Zhang W W, Ye H N 2009 J. Mol. Struct. Theochem. 902 1
[18] DMol is a density functional theory program distributed by Accelrys, Inc., 2006; Delley B 1990 J. Chem. Phys. 92 508; 2000 113 7756
[19] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20] Kant A, Strauss B 1964 J. Chem. Phys. 41 3806
[21] Rosen B 1970 Spectroscopic Data Relative to Diatomic Molecules (New York Oxford University Press)
[22] Aguilera-Granja F, Vega A 2009 Phys. Rev. B 79 144423
[23] Sun Q, Kandalam A K, Wang Q, Jena P, Kawazoe Y, Marquez M 2006 Phys. Rev. B 73 134409
[24] Ma Q M, Xie Z, Wang J, Liu Y, Li Y C 2006 Phys. Lett. A 358 289
[25] 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
[26] Zhao J J, Guo L 2010 Chin. J. Struct. Chem. 29 816
[27] Behm J M, Brugh D J, Morse M D 1994 J. Chem. Phys. 101 6487
[28] Wang M, Huang X W, Du Z L, Li Y C 2009 Chem. Phys. Lett. 480 258
[29] Sebetci A 2008 Chem. Phys. 354 196
[30] Kittel C 2005 Introduction to Solid State Physics (8th Ed.) (Wiley, New York) p50
[31] Chen M X, Yan X H 2008 J. Chem. Phys. 128 174305
[32] Mpourmpakis G, Froudakis G E, Andriotis A N, Menon M 2005 Phys. Rev. B 72 104417
[33] Mazin I I 1999 Phys. Rev. Lett. 83 1427
[34] Zhang G W, Feng Y P, Ong C K 1996 Phys. Rev. B 54 17208
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