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Based on the local atomic-orbital density functional theory plus the nonequilibrium Green’s function approach, we study the transport sensitivities of a carbon atomic wire attached, respectively with seven kinds of commonly seen side-groups NO2, CN, CHO, Br, C6H5, C5H4N, NH2. The calculated results show that the transport current is most sensitive to attached C6H5 and CHO groups, less sensitive to attached CN and C5H4N groups. Under certain bias values, the currents have a substantial decline and would reached to 1/2, or even 1/3 the magnitude as the unattached system C6. But the transport of the carbon atomic wire is little influenced by the attached NO2, NH2, and Br. The intrinsic origins of side-group effects on the transport current in the wire are the suppression of the transmission eigen-channel, change of the Mulliken population, diminution of the delocalization of highest occupied molecular orbital or lowest unoccupied molecular orbital, and alteration of the resonant molecular orbital.
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Keywords:
- carbon atomic wire /
- transport property /
- density functional theory /
- non-equilibrium Greens function
[1] ［1］Lang N D, Avouris P 1999 Phys. Rev. Lett. 84 358
[2] ［2］Senapati L, Pati R, Mailman M, Nayak S K 2005 Phys. Rev. B 72 064416
[3] ［3］Ravagnan L, Piseri P, Bruzzi M, Miglio S, Bongiorno G, Baserga A, Casari C S, Li Bassi A, Lenardi C, Yamaguchi Y, Wakabayashi T, Bottani C E, Milani P 2007 Phys. Rev. Lett. 98 216103
[4] ［4］Chen W, Andreev A V, Bertsch G F 2009 Phys. Rev. B 80 085410
[5] ［5］Ravagnan L, Manini N, Cinquanta E, Onida G, Sangalli D, Motta C, Devetta M, Bordoni A, Piseri P, Milani P 2009 Phys. Rev. Lett. 102 245502
[6] ［6］Li G Q, Cai J2009 Acta Phys. Sin. 58 6453 (in Chinese) ［李桂琴、蔡军2009 58 6453］
[7] ［7］Zhang Y B, Joshua P, William V, Philip K 2005 Appl. Phys. Lett. 86 73104
[8] ［8］Standley B, Bao W Z, Zhang H, Bruck J, Lau C N, Bockrath M 2008 Nano Lett. 8 3345
[9] ［9］Lin Y M, Jenkins K A, Valdes-Garcia A, Small J P, Farmer D B, Avouris P 2009 Nano Lett. 9 422
[10] ］Zhang Z H, Peng J C, Zhang H 2001 Appl. Phys. Lett. 79 3515
[11] ］Zhang Z H, Peng J C, Huang X Y, Zhang H 2002 Phys. Rev. B 66 085405
[12] ］Zhang Z H, Peng J C, Chen X H, Zhang H 2001 Acta Phys. Sin. 50 1150 (in Chinese)［张振华、彭景翠、陈小华、张华 2001 50 1150］
[13] ］Mei L W, Zhang Z H, Ding K H 2009 Acta Phys. Sin. 58 1971 (in Chinese)［梅龙伟、张振华、丁开和 2009 58 1971］
[14] ］Li X F, Chen K Q, Wang L L, Long M Q, Zou B S 2007 Appl. Phys. Lett. 91 133511
[15] ］Dionne M, Coulombe S, Meunier J L 2009 Phys. Rev. B 80 085429
[16] ］Berber S, Tomanek D 2009 Phys. Rev. B 80 075427
[17] ］Santos H, Chico L, Brey L 2009 Phys. Rev. Lett. 103 086801
[18] ］Lang N D, Avouris P 2000 Phys. Rev. B 62 7325
[19] ］Pati R, Mailman M, Senapati L, Ajayan P M, Mahanti S D, Nayak S K 2003 Phys. Rev. B 68 014412
[20] ］Khoo K H, Neaton J B, Son Y W, Cohen M L, Louie S G2008 Nano Lett. 8 2900
[21] ］Wang B, Yu Y J, Zhang L, Wei Y D, Wang J2009 Phys. Rev. B 79 155117
[22] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] ］Brandbyge M, Sorensen M R, Jacobsen K W 1997 Phys. Rev. B 56 014956
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[1] ［1］Lang N D, Avouris P 1999 Phys. Rev. Lett. 84 358
[2] ［2］Senapati L, Pati R, Mailman M, Nayak S K 2005 Phys. Rev. B 72 064416
[3] ［3］Ravagnan L, Piseri P, Bruzzi M, Miglio S, Bongiorno G, Baserga A, Casari C S, Li Bassi A, Lenardi C, Yamaguchi Y, Wakabayashi T, Bottani C E, Milani P 2007 Phys. Rev. Lett. 98 216103
[4] ［4］Chen W, Andreev A V, Bertsch G F 2009 Phys. Rev. B 80 085410
[5] ［5］Ravagnan L, Manini N, Cinquanta E, Onida G, Sangalli D, Motta C, Devetta M, Bordoni A, Piseri P, Milani P 2009 Phys. Rev. Lett. 102 245502
[6] ［6］Li G Q, Cai J2009 Acta Phys. Sin. 58 6453 (in Chinese) ［李桂琴、蔡军2009 58 6453］
[7] ［7］Zhang Y B, Joshua P, William V, Philip K 2005 Appl. Phys. Lett. 86 73104
[8] ［8］Standley B, Bao W Z, Zhang H, Bruck J, Lau C N, Bockrath M 2008 Nano Lett. 8 3345
[9] ［9］Lin Y M, Jenkins K A, Valdes-Garcia A, Small J P, Farmer D B, Avouris P 2009 Nano Lett. 9 422
[10] ］Zhang Z H, Peng J C, Zhang H 2001 Appl. Phys. Lett. 79 3515
[11] ］Zhang Z H, Peng J C, Huang X Y, Zhang H 2002 Phys. Rev. B 66 085405
[12] ］Zhang Z H, Peng J C, Chen X H, Zhang H 2001 Acta Phys. Sin. 50 1150 (in Chinese)［张振华、彭景翠、陈小华、张华 2001 50 1150］
[13] ］Mei L W, Zhang Z H, Ding K H 2009 Acta Phys. Sin. 58 1971 (in Chinese)［梅龙伟、张振华、丁开和 2009 58 1971］
[14] ］Li X F, Chen K Q, Wang L L, Long M Q, Zou B S 2007 Appl. Phys. Lett. 91 133511
[15] ］Dionne M, Coulombe S, Meunier J L 2009 Phys. Rev. B 80 085429
[16] ］Berber S, Tomanek D 2009 Phys. Rev. B 80 075427
[17] ］Santos H, Chico L, Brey L 2009 Phys. Rev. Lett. 103 086801
[18] ］Lang N D, Avouris P 2000 Phys. Rev. B 62 7325
[19] ］Pati R, Mailman M, Senapati L, Ajayan P M, Mahanti S D, Nayak S K 2003 Phys. Rev. B 68 014412
[20] ］Khoo K H, Neaton J B, Son Y W, Cohen M L, Louie S G2008 Nano Lett. 8 2900
[21] ］Wang B, Yu Y J, Zhang L, Wei Y D, Wang J2009 Phys. Rev. B 79 155117
[22] ］Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] ］Brandbyge M, Sorensen M R, Jacobsen K W 1997 Phys. Rev. B 56 014956
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