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Using first-principles density functional theory and non-equilibrium Green’s function method, we investigated the electronic transport properties of C20F20 molecule. The calculation shows that the zero bias equilibrium conductance of C20F20 molecule is 0.385 G0. The I-V curve presents good linear characteristic. Under finite bias voltage the molecule displays stable conductance characteristic, and could be made as one steadying resistance molecular device.
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Keywords:
- C20F20 molecule /
- electronic transport /
- molecular device
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[2] [2]Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550
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[8] [8] Cui Y, Zhong Z H, Wang D L, Wang W U, Lieber C M 2003 Nano Lett. 3 149
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[15] ] Danilov A V, Hedegrd P, Golubev D S, Bjrnholm T, Kubatkin S E 2008 Nano Lett. 8 2393
[16] ] Morita T, Lindsay S 2008 J. Phys. Chem. B 112 10563
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[18] ] Irikura K K 2008 J. Phys. Chem. A 112 983[19] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 Curr. Appl. Phys. 10 260
[19] ] An Y P, Yang C L, Sun M Y, Wang M S, Ma X G, Wang D H 2009 J. Phys. Chem. C 113 15756
[20] ] Zhang C Y, Wu H S, Jiao H J 2007 J. Mol. Model. 13 499[22] Atomistix ToolKit version 2008.02. QuantumWise A/S (www.quantumwise.com).
[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. 55 1974 (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] ] Delley B 1990 J. Chem. Phys. 92 508
[28] ] 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
[29] ] Perdew J P 1991 Physica B 172 1
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[1] [1]Andres R P, Bein T, Dorogi M, Feng S 1996 Science 272 1323
[2] [2]Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550
[3] [3]Collier C P, Wong E W, Belohradsky'M, Raymo F M, Stoddart J F, Kuekes P J, Williams R S, Heath J R 1999 Science 285 391
[4] [4] Gittins D I, Bethell D, Schiffrin D J, Nichols R J 2000 Nature (London) 408 67
[5] [5] Koentopp M, Chang C, Burke K, Car R 2008 J. Phys.: Condens. Matter. 20 083203
[6] [6] Cui Y, Lieber C M 2001 Science 291 851
[7] [7] Huang Y, Duan X F, Cui Y, Lauhon L J, Kim K H, Lieber C M 2001 Science 294 1313
[8] [8] Cui Y, Zhong Z H, Wang D L, Wang W U, Lieber C M 2003 Nano Lett. 3 149
[9] [9] Cui Y, Wei Q Q, Park H K, Lieber C M 2001 Science 293 1289
[10] ] Brandbyge M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[11] ] Xue Y Q, Datta S, Ratner M A 2002 Chem. Phys. 281 151
[12] ] 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]
[13] ] 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
[14] ] Rocha A R, Rossi M, Fazzio A, daSilva A J R 2008 Phys. Rev. Lett. 100 176803
[15] ] Danilov A V, Hedegrd P, Golubev D S, Bjrnholm T, Kubatkin S E 2008 Nano Lett. 8 2393
[16] ] Morita T, Lindsay S 2008 J. Phys. Chem. B 112 10563
[17] ] Yamamoto T, Watanabe K, Watanabe S 2005 Phys. Rev. Lett. 95 065501
[18] ] Irikura K K 2008 J. Phys. Chem. A 112 983[19] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 Curr. Appl. Phys. 10 260
[19] ] An Y P, Yang C L, Sun M Y, Wang M S, Ma X G, Wang D H 2009 J. Phys. Chem. C 113 15756
[20] ] Zhang C Y, Wu H S, Jiao H J 2007 J. Mol. Model. 13 499[22] Atomistix ToolKit version 2008.02. QuantumWise A/S (www.quantumwise.com).
[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. 55 1974 (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] ] Delley B 1990 J. Chem. Phys. 92 508
[28] ] 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
[29] ] Perdew J P 1991 Physica B 172 1
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