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The first principle based on the density functional theory and nonequilibrium Green's function method is adopted to study the energy level, the electronic structure and the electronic conductance of C32 molecular devices in which Au(1,1,1) electrodes are a ttached to the two farthest carbon atoms when different distances between electrodes and the central molecule are considered. The electronic transmission spectrum and I-V curves of the molecular devices at different distances are obtained. The reasons leading to the electronic structure and the electronic transmission characteristics are analysed. The impacts of the distance between Au electrodes and the central molecule and the gate-voltage on the electronic transmission are discussed. The results show that the distance between the central molecule and Au electrodes has greater influence on the electronic transmission characteristics. The results also show that the C32 molecule has obvious semiconductor characteristics.
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Keywords:
- C32 /
- electronic transmission /
- electronic structure
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[19] Zhang J, Hou S, Li R, Qian Z, Han R, Shen Z, Zhao X, Xue Z 2005 Nanotechnol. 16 3057
[20] Rocha A R, García-Suárez V M, Bailey S, Lambert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[21] Landauer R 1981 Phys. Lett. A 85 91
[22] Büttiker M, Imry Y, Langer R, Pinhas S 1985 Phys. Rev. B 31 6207
[23] Goldberger J, Sirbuly D J, Law M, Yang P 2005 J. Phys. Chem. B 109 9
[24] John H, Scofield, Nich B 1994 IEEE Trans. Electron Dev. 41 1946-52
[25] Sander J T, Michel H D, Hongjie D, Andreas T, Richard E S, Geerligs L J, Cees D 1997 Nature 386 474
[26] Nakazato K, Blaikic R J, Cleaver J R A, Ahmed H 1993 Electron. Lett. 29 384
[27] Alexander S, Han T R, Jean-Christophe P G, Keith B, George G 2003 Nano Lett. 3 1421
[28] Wang L G, Tagami K, Tsukada M 2004 Jpn. J. Appl. Phys. 43 2779
-
[1] Kroto H W, Heath J R, O’Brien S C, Curl R F, Smalley R E 1985 Nature 318 162
[2] Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277
[3] Stokbro K, Taylor J, Brandbyge M, Mozos J L, Ordejón P 2003 Compu. Mater. Sci. 27 151
[4] Strange M, Thygesen K S, Jacobsen K W 2006 Phys. Rev. B 73 125424
[5] Wang J S,Kim H T,Son M H,Oh J H, Hwang S W, Ahn D 2008 Physica E 40 1115
[6] Xu Y, Zhou L L, Dai Z X 2008 Phys. Lett. A 372 4465
[7] Chen X C, Xu Y, Dai Z X 2008 Physica B 403 3185
[8] Kietzmann M, Rochow R, Gantefor G 1998 Phys. Rev. Lett. 8 5378
[9] Xu B Q, Tao N J 2003 Science 301 1221
[10] Xiao X, Xu B, Tao N J 2004 Nano Lett. 4 267
[11] Qian Z K, Li R, Hou S M, Xue Z Q, Sanvito S 2007 J. Chem. Phys. 127 194710
[12] Zhang H Y, Wang L G, Zhang X M, Yu D W, Li Y 2008 Acta Phys. Sin. 57 6272(in Chinese) [张鸿宇、王利光、张秀梅、郁鼎文、李 勇 2008 57 6272]
[13] Sun Q, Wang Q, Yu J Z, Ohno K, Kawazoe Y 2001 J. Phys. Condens. Matter 13 1931
[14] Toker C, Filippetti A, Sanvito S 2005 Phys. Rev .Lett. 95 146402
[15] Xue Y, Datta S, Ratner M A 2002 Chem. Phys. 281 151
[16] Wang L G, Tagami K, Tsukada M 2003 A. Jpn. Phys. Soc. 58 785
[17] Tagami K, Wang L G, Tsukada M 2004 Nano Lett. 4 209
[18] Damle P S, Ghosh A W, Datta S 2001 Phys. Rev. B 64 201403
[19] Zhang J, Hou S, Li R, Qian Z, Han R, Shen Z, Zhao X, Xue Z 2005 Nanotechnol. 16 3057
[20] Rocha A R, García-Suárez V M, Bailey S, Lambert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[21] Landauer R 1981 Phys. Lett. A 85 91
[22] Büttiker M, Imry Y, Langer R, Pinhas S 1985 Phys. Rev. B 31 6207
[23] Goldberger J, Sirbuly D J, Law M, Yang P 2005 J. Phys. Chem. B 109 9
[24] John H, Scofield, Nich B 1994 IEEE Trans. Electron Dev. 41 1946-52
[25] Sander J T, Michel H D, Hongjie D, Andreas T, Richard E S, Geerligs L J, Cees D 1997 Nature 386 474
[26] Nakazato K, Blaikic R J, Cleaver J R A, Ahmed H 1993 Electron. Lett. 29 384
[27] Alexander S, Han T R, Jean-Christophe P G, Keith B, George G 2003 Nano Lett. 3 1421
[28] Wang L G, Tagami K, Tsukada M 2004 Jpn. J. Appl. Phys. 43 2779
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