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Electron transport properties of Si4 cluster-Au (100) electrode nanojunction is investigated with a combination of density functional theory and non-equilibrium Green's function method. We calculate the geometric structures, electronic structures, conductances, transmission spectra and charge transfers of Au-Si4-Au nanoscale junctions under different distances. We also discuss the variations of conductance and current with external voltage when the distance of junction is 12.004 Å.
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Keywords:
- density functional theory /
- non-equilibrium Green's function /
- Si4 cluster /
- electron transport
[1] Gueorguiev G K, Pacheco J M 2003 J. Chem. Phys. 119 10313
[2] Selby K, Kresin V, Masui J, Vollmer M, de Heer W A, Scheidemann A, Knight W D 1991 Phys. Rev. B 43 4565
[3] Dean D W, Chelikowsky J R 1998 Theor. Chem. Acc. 99 18
[4] Moriarty P 2001 Rep. Prog. Phys. 64 297
[5] Thygesen K S, Jacobsen K W 2005 Phys. Rev. Lett. 94 03687
[6] Yu J X, Chen X R, Sanvito S 2012 Appl. Phys. Lett. 100 013113
[7] 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]
[8] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 J. Chem. Phys. 131 024311
[9] Zheng X L, Zheng J M, Ren Z Y, Guo P, Tian J S, Bai J T 2009 Acta Phys. Sin. 58 5709 (in Chinese) [郑新亮, 郑继明, 任兆玉, 郭平, 田进寿, 白晋涛 2009 物理学报 58 5709]
[10] Ji G M, Zhai Y X, Fang C F, Xu Y Q, Cui B, Liu D S 2011 Phys. Lett. 375 1602
[11] 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]
[12] Cheng X, Yang C L, Tong X F, Wang M S, Ma X G 2011 Acta Phys. Sin. 60 017302 (in Chinese) [程霞, 杨传路, 童小菲, 王美山, 马晓光 2011 物理学报 60 017302]
[13] Stadler R, Thygesen K S, Jacobsen K W 2005 Phys. Rev. B 72 241401(R)
[14] Tao N J 2006 Nature Nanotech. 1 173
[15] Zheng J M, Huang Y Q, Ren Z Y, Yang H J, Cao M S 2011 Chin. Phys. Lett. 28 027302
[16] Roland C, Meunier V, Larade B, Guo H 2002 Phys. Rev. B 66 035332
[17] Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408
[18] Kishi R, Iwata S, Nakajima A, Kaya K 1997 J. Chem. Phys. 107 3056
[19] Kohn W, Sham L 1965 Phys. Rev. B 140 A1133
[20] Datta S 1995 Electronic Transport in Mesoscopic Systems (Canbridge: Cambridge University Press) p19
[21] Soler J M, Artacho E, Gale J D, Garcia A, Junqueral J, Ordejon P, Sanchez-Portal D J 2002 Phys.: Condens. Matt. 14 2745
[22] Rocha A R, Garcia-Suarez V M, Bailey S, Lambert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[23] Fisher D S, Lee P A 1981 Phys. Rev. B 23 R6851
[24] Perdew J P 1986 Phys. Rev. B 33 8822
[25] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[26] Raghavachari K, Logovinsky V 1985 Phys. Rev. Lett. 55 2853
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[1] Gueorguiev G K, Pacheco J M 2003 J. Chem. Phys. 119 10313
[2] Selby K, Kresin V, Masui J, Vollmer M, de Heer W A, Scheidemann A, Knight W D 1991 Phys. Rev. B 43 4565
[3] Dean D W, Chelikowsky J R 1998 Theor. Chem. Acc. 99 18
[4] Moriarty P 2001 Rep. Prog. Phys. 64 297
[5] Thygesen K S, Jacobsen K W 2005 Phys. Rev. Lett. 94 03687
[6] Yu J X, Chen X R, Sanvito S 2012 Appl. Phys. Lett. 100 013113
[7] 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]
[8] An Y P, Yang C L, Wang M S, Ma X G, Wang D H 2009 J. Chem. Phys. 131 024311
[9] Zheng X L, Zheng J M, Ren Z Y, Guo P, Tian J S, Bai J T 2009 Acta Phys. Sin. 58 5709 (in Chinese) [郑新亮, 郑继明, 任兆玉, 郭平, 田进寿, 白晋涛 2009 物理学报 58 5709]
[10] Ji G M, Zhai Y X, Fang C F, Xu Y Q, Cui B, Liu D S 2011 Phys. Lett. 375 1602
[11] 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]
[12] Cheng X, Yang C L, Tong X F, Wang M S, Ma X G 2011 Acta Phys. Sin. 60 017302 (in Chinese) [程霞, 杨传路, 童小菲, 王美山, 马晓光 2011 物理学报 60 017302]
[13] Stadler R, Thygesen K S, Jacobsen K W 2005 Phys. Rev. B 72 241401(R)
[14] Tao N J 2006 Nature Nanotech. 1 173
[15] Zheng J M, Huang Y Q, Ren Z Y, Yang H J, Cao M S 2011 Chin. Phys. Lett. 28 027302
[16] Roland C, Meunier V, Larade B, Guo H 2002 Phys. Rev. B 66 035332
[17] Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408
[18] Kishi R, Iwata S, Nakajima A, Kaya K 1997 J. Chem. Phys. 107 3056
[19] Kohn W, Sham L 1965 Phys. Rev. B 140 A1133
[20] Datta S 1995 Electronic Transport in Mesoscopic Systems (Canbridge: Cambridge University Press) p19
[21] Soler J M, Artacho E, Gale J D, Garcia A, Junqueral J, Ordejon P, Sanchez-Portal D J 2002 Phys.: Condens. Matt. 14 2745
[22] Rocha A R, Garcia-Suarez V M, Bailey S, Lambert C, Ferrer J, Sanvito S 2006 Phys. Rev. B 73 085414
[23] Fisher D S, Lee P A 1981 Phys. Rev. B 23 R6851
[24] Perdew J P 1986 Phys. Rev. B 33 8822
[25] Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[26] Raghavachari K, Logovinsky V 1985 Phys. Rev. Lett. 55 2853
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