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利用密度泛函理论和非平衡格林函数方法, 本文对小尺寸团簇Tan(B3N3H6)n+1 (n ≤ 4)的磁性和量子输运性质进行了系统的研究. 计算结果表明, 此类体系采用三明治结构作为其基态并且具有较高的稳定性. 体系的磁矩随团簇尺寸的增大而线性增大. 当把Tan(B3N3H6)n+1团簇耦合到Au电极上时, 形成的Au-Tan(B3N3H6)n+1-Au体系在有限偏压下展示出了较强的自旋过滤能力, 因而可以被看做是一类新型的低维自旋过滤器.
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关键词:
- Tan(B3N3H6)n+1团簇 /
- 三明治结构 /
- 量子输运
Using density functional theory and non-equilibrium Green's function technique, we investigate the magnetic and quantum transport properties of Tan(B3N3H6)n+1 (n ≤ 4) clusters. The results show that these clusters have sandwich structures as the ground states and their stabilities are all very high, and that the total magnetic moment increases linearly with cluster size increasing. When these sandwich clusters are coupled to Au electrodes, the Au-Tan(B3N3H6)n+1-Au system could exhibit high spin-filter capability under finite bias voltage and can be viewed as a new kind of low-dimensional spin filter.-
Keywords:
- Tan(B3N3H6)n+1cluster /
- sandwich structure /
- quantum transport
[1] Long N M 1998 Metallocenes (Oxford: Blackwell Science)
[2] Miyajima K, Nakajima A, Yabushita S, Knichkelbein M B, Kaya K 2004 J. Am. Chem. Soc. 126 13202
[3] Miyajima K, Yabushita S, Knichkelbein M B, Nakajima A 2007 J. Am. Chem. Soc. 129 8473
[4] Martinez J I, Garcia-Lastra J M, López M J, Alonso J A 2010 J. Chem. Phys. 132 044314
[5] Mokrousov Y, Atodiresei N, Bihlmayer G, Heinze S, Blugel S 2007 Nanotechnology 18 495402
[6] Kandalam A K, Rao B K, Jena P, Pandey R 2004 J. Chem. Phys. 120 10414
[7] Maslyuk V V, Bagrets A, Meded V, Arnold A, Evers F, Brandbyge M, Bredow T, Mertig I 2006 Phys. Rev. Lett. 97 097201
[8] Shen L, Yang S W, Ng M F, Ligatchev V, Zhou L P, Feng Y P 2008 J. Am. Chem. Soc. 130 13956
[9] Mallajosyula S S, Parida P, Pati S K 2009 J. Mater. Chem. 19 1761
[10] Zhu L Y, Wang J L 2009 J. Phys. Chem. C 113 8767
[11] Yang Z, Liu X G, Liu S D, Yang Y Z, Li X Y, Xiong S J, Xu B S 2012 J. Phys. B: At. Mol. Opt. Phys. 45 025102
[12] Delley B 1990 J. Chem. Phys. 92 508
[13] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[14] Wang J L, Zhang X Y, Schleyer P V R, Chen Z F 2008 J. Chem. Phys. 128 104706
[15] Rungger I, Sanvito S 2008 Phys. Rev. B 78 035407
[16] Nagao S, Kato A, Nakajima A, Kaya K 2000 J. Am. Chem. Soc. 122 4221
[17] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[18] Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207
[19] Brandbye M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[20] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[21] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2010 Acta Phys. Sin. 59 2010 (in Chinese) [安义鹏, 杨传路, 王美山, 马晓光, 王德华 2010 59 2010]
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[1] Long N M 1998 Metallocenes (Oxford: Blackwell Science)
[2] Miyajima K, Nakajima A, Yabushita S, Knichkelbein M B, Kaya K 2004 J. Am. Chem. Soc. 126 13202
[3] Miyajima K, Yabushita S, Knichkelbein M B, Nakajima A 2007 J. Am. Chem. Soc. 129 8473
[4] Martinez J I, Garcia-Lastra J M, López M J, Alonso J A 2010 J. Chem. Phys. 132 044314
[5] Mokrousov Y, Atodiresei N, Bihlmayer G, Heinze S, Blugel S 2007 Nanotechnology 18 495402
[6] Kandalam A K, Rao B K, Jena P, Pandey R 2004 J. Chem. Phys. 120 10414
[7] Maslyuk V V, Bagrets A, Meded V, Arnold A, Evers F, Brandbyge M, Bredow T, Mertig I 2006 Phys. Rev. Lett. 97 097201
[8] Shen L, Yang S W, Ng M F, Ligatchev V, Zhou L P, Feng Y P 2008 J. Am. Chem. Soc. 130 13956
[9] Mallajosyula S S, Parida P, Pati S K 2009 J. Mater. Chem. 19 1761
[10] Zhu L Y, Wang J L 2009 J. Phys. Chem. C 113 8767
[11] Yang Z, Liu X G, Liu S D, Yang Y Z, Li X Y, Xiong S J, Xu B S 2012 J. Phys. B: At. Mol. Opt. Phys. 45 025102
[12] Delley B 1990 J. Chem. Phys. 92 508
[13] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[14] Wang J L, Zhang X Y, Schleyer P V R, Chen Z F 2008 J. Chem. Phys. 128 104706
[15] Rungger I, Sanvito S 2008 Phys. Rev. B 78 035407
[16] Nagao S, Kato A, Nakajima A, Kaya K 2000 J. Am. Chem. Soc. 122 4221
[17] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[18] Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207
[19] Brandbye M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[20] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[21] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2010 Acta Phys. Sin. 59 2010 (in Chinese) [安义鹏, 杨传路, 王美山, 马晓光, 王德华 2010 59 2010]
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