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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.
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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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