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Using first-principles density functional theory and non-equilibrium Green’s function method, we investigate the electronic transport properties of Na@C20H20 molecule. The calculational results show that the I-V curve exhibits good linear characteristic in the range of bias V, and shows obvious negative differential resistance (NDR) characteristics. The equilibrium conductance of Na@C20H20 molecule is 0.0101 G0. Comparing the results with those of Li@C20H20 molecule, we find that doping Na can improve both the electronic transport capacity and the chemistry stability of C20H20 molecule, which makes it more suitable as candidate of molecular device.
[1] Kroto H W, Heatch J R, O’Brien S C , Curl R F, Smalley R E 1985 Nature 318 162
[2] Kroto H W 1987 Nature 329 529
[3] Achiba Y, Kikuchi K , Aihara Y, Wakabayashi T, Miyake Y, Kainosho M 1996 The Chemical Physics of Fullerenes 10 (and 5) Years Later: The Far-Reaching Impact of the DiscoVery of C60 (Dordrecht : Andreoni W) p139
[4] Minami T, Miyake Y, Kikuchi K, Achiba Y 2000 The 18th Fullerene General Symposium (Okazaki: Osawa) 1B02 p42
[5] Setton R, Bernier P, Lefrant S 2002 Carbon Molecules and Materials (New York: Taylor & Francis , Inc.)
[6] Joachim C, Gimzewski J K, Schlittler R R, Chavy C, 1995 Phys. Rev. Lett. 74 2102
[7] Morita T, Lindsay S, 2008 J. Phys. Chem. B 112 10563
[8] Martin C A, Ding D P, Srensen J K, Bjrnholm T, van Ruitenbeek J M, van der Zant Herre S J, 2008 J. Am. Chem. Soc. 130 13198
[9] Brandbyge M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[10] Xue Y Q, Datta S, Ratner M A 2002 Chem. Phys. 281 151
[11] Yin Y Q, Li H, Ma J N, He Z L, Wang X Z 2009 Acta Phys. Sin. 58 4162(in Chinese)[尹永琦、李 华、马佳宁、贺泽龙、王选章 2009 物理学报 58 4162]
[12] Ma Y, Zou B, Li Z L, Wang C K, Luo Y 2006 Acta Phys. Sin. 55 1974(in Chinese)[马勇、邹斌、李宗良、王传奎、罗毅2006物理学报55 1974]
[13] Rocha A R, Rossi M, Fazzio A, daSilva A J R 2008 Phys. Rev. Lett. 100 176803
[14] Prinzbach H, Weller A, Landenberger P, Wahl F, Wrth J, Scott L T, Gelmont M, Olevano D, v Issendorff B 2000 Nature 407 60
[15] Moran D, Stahl F, Jemmis E D, Schaefer H F, Schleyer P von R 2002 J. Phys. Chem. A 106 5144
[16] Chen Z F, Jiao H J, Moran D, Hirsch A, Thiel W, Schleyer P von R 2003 J. Phys. Chem. A 107 2075
[17] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2010 Curr. Appl. Phys. 10 260
[18] Y An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 J. Chem. Phys. 131 024311
[19] 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 物理学报 59 2010]
[20] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 J. Phys. Chem. C 113 15756
[21] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[22] Xia C J, Fang C F, Hu G C, Li D M, Liu D S, Xie S J, Zhao M W 2008 Acta Phys. Sin. 57 3148 (in Chinese)[夏蔡娟、房常峰、胡贵超、李冬梅、刘德胜、解士杰、赵明文 2008 物理学报 57 3148]
[23] Chen X C, Yang J, Zhou Y H, Xu Y 2009 Acta Phys. Sin. 58 3064(in Chinese)[陈小春、杨 君、周艳红、许 英 2009 物理学报 58 3064]
[24] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[25] Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207
[26] Brandbyge M, Srensen M R, Jacobsen K W 1997 Phys. Rev. B 56 14956
[27] Brandbyge M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[28] Delley B 1990 J. Chem. Phys. 92 508
[29] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[30] Perdew J P 1991 Physica B 172 1
[31] Zhang C Y, Wu H S, Jiao H J 2007 J. Mol. Model. 13 499
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[1] Kroto H W, Heatch J R, O’Brien S C , Curl R F, Smalley R E 1985 Nature 318 162
[2] Kroto H W 1987 Nature 329 529
[3] Achiba Y, Kikuchi K , Aihara Y, Wakabayashi T, Miyake Y, Kainosho M 1996 The Chemical Physics of Fullerenes 10 (and 5) Years Later: The Far-Reaching Impact of the DiscoVery of C60 (Dordrecht : Andreoni W) p139
[4] Minami T, Miyake Y, Kikuchi K, Achiba Y 2000 The 18th Fullerene General Symposium (Okazaki: Osawa) 1B02 p42
[5] Setton R, Bernier P, Lefrant S 2002 Carbon Molecules and Materials (New York: Taylor & Francis , Inc.)
[6] Joachim C, Gimzewski J K, Schlittler R R, Chavy C, 1995 Phys. Rev. Lett. 74 2102
[7] Morita T, Lindsay S, 2008 J. Phys. Chem. B 112 10563
[8] Martin C A, Ding D P, Srensen J K, Bjrnholm T, van Ruitenbeek J M, van der Zant Herre S J, 2008 J. Am. Chem. Soc. 130 13198
[9] Brandbyge M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[10] Xue Y Q, Datta S, Ratner M A 2002 Chem. Phys. 281 151
[11] Yin Y Q, Li H, Ma J N, He Z L, Wang X Z 2009 Acta Phys. Sin. 58 4162(in Chinese)[尹永琦、李 华、马佳宁、贺泽龙、王选章 2009 物理学报 58 4162]
[12] Ma Y, Zou B, Li Z L, Wang C K, Luo Y 2006 Acta Phys. Sin. 55 1974(in Chinese)[马勇、邹斌、李宗良、王传奎、罗毅2006物理学报55 1974]
[13] Rocha A R, Rossi M, Fazzio A, daSilva A J R 2008 Phys. Rev. Lett. 100 176803
[14] Prinzbach H, Weller A, Landenberger P, Wahl F, Wrth J, Scott L T, Gelmont M, Olevano D, v Issendorff B 2000 Nature 407 60
[15] Moran D, Stahl F, Jemmis E D, Schaefer H F, Schleyer P von R 2002 J. Phys. Chem. A 106 5144
[16] Chen Z F, Jiao H J, Moran D, Hirsch A, Thiel W, Schleyer P von R 2003 J. Phys. Chem. A 107 2075
[17] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2010 Curr. Appl. Phys. 10 260
[18] Y An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 J. Chem. Phys. 131 024311
[19] 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 物理学报 59 2010]
[20] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 J. Phys. Chem. C 113 15756
[21] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[22] Xia C J, Fang C F, Hu G C, Li D M, Liu D S, Xie S J, Zhao M W 2008 Acta Phys. Sin. 57 3148 (in Chinese)[夏蔡娟、房常峰、胡贵超、李冬梅、刘德胜、解士杰、赵明文 2008 物理学报 57 3148]
[23] Chen X C, Yang J, Zhou Y H, Xu Y 2009 Acta Phys. Sin. 58 3064(in Chinese)[陈小春、杨 君、周艳红、许 英 2009 物理学报 58 3064]
[24] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[25] Büttiker M, Imry Y, Landauer R, Pinhas S 1985 Phys. Rev. B 31 6207
[26] Brandbyge M, Srensen M R, Jacobsen K W 1997 Phys. Rev. B 56 14956
[27] Brandbyge M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[28] Delley B 1990 J. Chem. Phys. 92 508
[29] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[30] Perdew J P 1991 Physica B 172 1
[31] Zhang C Y, Wu H S, Jiao H J 2007 J. Mol. Model. 13 499
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