-
The ground structure of Si60 clusters, which was obtained by optimization when using the density functional theory method, is a fullerene structure with C1 point group, a diameter 1.131 nm, the average bond length 0.239 nm, and the difference between the energies of the lowest unoccupied molecular orbital and the highest occupied molecular orbital is 0.72 eV. A Si60 cluster with optimized structure is sandwiched between two semi-infinite Au(100)-44 electrodes, and the Au-Si60-Au molecular junctions is constructed, whose electron transport properties is investigated with a combination of density functional theory and non-equilibrium Green's function method. When the distance between the two electrodes is 1.74 nm, the equilibrium conductance of the junctions is 1.93 G0 (G0=2e2/h). In the range of voltage from -2.02.0 V, we have calculated the current and conductance under different voltages, and find that the Ⅰ-Ⅴ curve of the junctions show linear characteristics. We also analyze the properties of transport from transmission and frontier molecular orbitals, and discuss the relationship of transfer charge with conductance.
-
Keywords:
- electron transport /
- density functional theory /
- non-equilibrium Green /
- s function
[1] Kroto H W, Heath J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Lu Z Y, Wang C Z, Ho K M 2000 Phys. Rev. B 61 2329
[3] [4] [5] Zhu X, Zeng X C 2003 J. Chem. Phys. 118 3558
[6] Hudgins R R, Imai M, Jarrold M F, Dugourd P 1999 J. Chem. Phys. 111 7865
[7] [8] Vasiliev I, ğt S, Chelikowsky J R 1997 Phys. Rev. Lett. 78 4805
[9] [10] [11] Jarrold M F 1991 Science 252 1085
[12] [13] Jarrold M F, Constant V A 1991 Phys. Rev. Lett. 67 2994
[14] [15] Li Y L, Luo C L 2002 Acta Phys. Sin. 51 2589 (in Chinese)[李延龄, 罗成林 2002 51 2589]
[16] Gan L H, Shu C Y, Wang C R 2006 Chemical Journal of Chinese Universities 27 1106 (in Chinese)[甘利华, 舒春英, 王春儒 2006 高等学校化学学报 27 1106]
[17] [18] Nagase S, Kobayashi K 1991 Chem. Phys. Lett. 187 291
[19] [20] [21] Sun Q, Wang Q, Jena P, Rao B K 2003 Phys. Rev. Lett. 90 135503
[22] Piqueras M C, Crespo R, Orti E, Tomas F 1993 Chem. Phys. Lett. 213 509
[23] [24] [25] Jug K, Krack M 1993 Chem. Phys. 173 439
[26] Menon M, Subbaswamy K R 1994 Chem. Phys. Lett. 219 219
[27] [28] Chen Z, Jiao H, Seifert G, Seifert G, Horn A H, Yu D, Clark T, Thiel W, Von Rague Schleyer P 2003 J. Comput. Chem. 24 948
[29] [30] Khan F S, Broughton J Q 1991 Phys. Rev. B 43 11754
[31] [32] Xu B, Tao N J 2003 Science 301 1221
[33] [34] Xu X G, Xu G Jie, Cao J C, Zhang C 2011 Chin. Phys. B 20 027201
[35] [36] Gu C Z, Wang Q, Li J J, Xia K 2013 Chin. Phys. B 22 098107
[37] [38] Liu F T, Cheng Y, Chen X H, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 067302
[39] [40] Liu F T, Cheng Y, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 107303
[41] [42] Huang B, Zhang J X, Li R, Shen Z Y, Hou S M, Zhao X Y, Xue Z Q, Wu Q D 2006 Acta Phys. Chim. Sin. 22 161 (in Chinese)[黄飙, 张家兴, 李锐, 申自勇, 侯士敏, 赵兴钰, 薛增泉, 吴全德 2006 物理化学学报 22 161]
[43] [44] Rocha A R, Garcia-Suarez V M, Bailey S, Lanbert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[45] [46] [47] Datta S 1995 Electronic Transport in Mesoscopic Systems (Canbridge: Cambridge University Press)
[48] Fisher D S, Lee P A 1981 Phys. Rev. B 23 6851
[49] [50] Rungger I, Sanvito S 2008 Phys. Rev. B 78 035407
[51] [52] [53] Ke S H, Baranger H U, Yang W T 2005 J. Chem. Phys. 122 074704
[54] [55] Wu Q H, Zhao P, Liu D S 2014 Acta Phys. Chem. Sin. 30 53 (in Chinese)[吴秋华, 赵朋, 刘德胜. 2014 物理化学学报 30 53]
[56] Perdew J P 1986 Phys. Rev. B 33 8822
[57] [58] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[59] [60] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[61] [62] [63] Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408
[64] Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 140504 (in Chinese)[柳福提, 程艳, 羊富彬, 程晓洪, 陈向荣 2013 62 140504]
[65] -
[1] Kroto H W, Heath J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Lu Z Y, Wang C Z, Ho K M 2000 Phys. Rev. B 61 2329
[3] [4] [5] Zhu X, Zeng X C 2003 J. Chem. Phys. 118 3558
[6] Hudgins R R, Imai M, Jarrold M F, Dugourd P 1999 J. Chem. Phys. 111 7865
[7] [8] Vasiliev I, ğt S, Chelikowsky J R 1997 Phys. Rev. Lett. 78 4805
[9] [10] [11] Jarrold M F 1991 Science 252 1085
[12] [13] Jarrold M F, Constant V A 1991 Phys. Rev. Lett. 67 2994
[14] [15] Li Y L, Luo C L 2002 Acta Phys. Sin. 51 2589 (in Chinese)[李延龄, 罗成林 2002 51 2589]
[16] Gan L H, Shu C Y, Wang C R 2006 Chemical Journal of Chinese Universities 27 1106 (in Chinese)[甘利华, 舒春英, 王春儒 2006 高等学校化学学报 27 1106]
[17] [18] Nagase S, Kobayashi K 1991 Chem. Phys. Lett. 187 291
[19] [20] [21] Sun Q, Wang Q, Jena P, Rao B K 2003 Phys. Rev. Lett. 90 135503
[22] Piqueras M C, Crespo R, Orti E, Tomas F 1993 Chem. Phys. Lett. 213 509
[23] [24] [25] Jug K, Krack M 1993 Chem. Phys. 173 439
[26] Menon M, Subbaswamy K R 1994 Chem. Phys. Lett. 219 219
[27] [28] Chen Z, Jiao H, Seifert G, Seifert G, Horn A H, Yu D, Clark T, Thiel W, Von Rague Schleyer P 2003 J. Comput. Chem. 24 948
[29] [30] Khan F S, Broughton J Q 1991 Phys. Rev. B 43 11754
[31] [32] Xu B, Tao N J 2003 Science 301 1221
[33] [34] Xu X G, Xu G Jie, Cao J C, Zhang C 2011 Chin. Phys. B 20 027201
[35] [36] Gu C Z, Wang Q, Li J J, Xia K 2013 Chin. Phys. B 22 098107
[37] [38] Liu F T, Cheng Y, Chen X H, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 067302
[39] [40] Liu F T, Cheng Y, Yang F B, Chen X R 2013 Chin. Phys. Lett. 30 107303
[41] [42] Huang B, Zhang J X, Li R, Shen Z Y, Hou S M, Zhao X Y, Xue Z Q, Wu Q D 2006 Acta Phys. Chim. Sin. 22 161 (in Chinese)[黄飙, 张家兴, 李锐, 申自勇, 侯士敏, 赵兴钰, 薛增泉, 吴全德 2006 物理化学学报 22 161]
[43] [44] Rocha A R, Garcia-Suarez V M, Bailey S, Lanbert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[45] [46] [47] Datta S 1995 Electronic Transport in Mesoscopic Systems (Canbridge: Cambridge University Press)
[48] Fisher D S, Lee P A 1981 Phys. Rev. B 23 6851
[49] [50] Rungger I, Sanvito S 2008 Phys. Rev. B 78 035407
[51] [52] [53] Ke S H, Baranger H U, Yang W T 2005 J. Chem. Phys. 122 074704
[54] [55] Wu Q H, Zhao P, Liu D S 2014 Acta Phys. Chem. Sin. 30 53 (in Chinese)[吴秋华, 赵朋, 刘德胜. 2014 物理化学学报 30 53]
[56] Perdew J P 1986 Phys. Rev. B 33 8822
[57] [58] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[59] [60] Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104
[61] [62] [63] Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408
[64] Liu F T, Cheng Y, Yang F B, Cheng X H, Chen X R 2013 Acta Phys. Sin. 62 140504 (in Chinese)[柳福提, 程艳, 羊富彬, 程晓洪, 陈向荣 2013 62 140504]
[65]
Catalog
Metrics
- Abstract views: 6831
- PDF Downloads: 572
- Cited By: 0
下载:
