[1] MORIARTY P. Nanostructured materials[J]. Reports on Progress in Physics,2001,64(3):297-381. [2] SELBY K, KRESIN V, MASUI J, et al. Photo-absorption spectra of sodium clusters[J]. Physical Review B,1991,43(6):4565-4572. [3] DEAN D W, CHELIKOWSKY J R. First principles calculation of the thermodynamic properties of silicon clusters[J].Theoretical Chemistry Accounts,1998,99(1):18-28. [4] GUEORGUIEV G K, PACHECO J M. Silicon and metal nano-templates:Size and species dependence of structural and electronic properties[J]. Journal of Chemical Physics, 2003,119(19):10313-10317. [5] THYGESEN K S, JACOBSEN K W. Conduction mechanism in a molecular hydrogen contact[J].Physical Review Letters,2005,94(3):036807. [6] AN Y P, YANG C L, WANG M S, et al. First-principles study of structure and quantum transport properties of C20 fullerene[J]. Journal of Chemical Physics, 2009,131(2):24311. [7] 尹永琦,李华,马佳宁,等.多端耦合量子点分子桥的量子输运特性研究[J].物理学报,2009,58(6):4162-4167. [8] 郑新亮,郑继明,任兆玉,等.钽硅团簇电子输运性质的第一性原理研究[J].物理学报,2009,58(8):5709-5715. [9] AN Y P, YANG C L, WANG M S,et al. Ab initio investigations of the charge transport properties of endohedral M@C20 (M=Na and K) metallofullerenes[J]. Chinese Physics B, 2010,19(11):113402. [10] JI G, ZHAI Y, FANG C, et al.The electronic transport properties in C60 molecular devices with different contact distances[J]. Physics Letters A, 2011,375(14):1602-1607. [11] 程霞,杨传路,童小菲,等. Na掺杂对C20H20分子的电子输运性质影响[J].物理学报,2011,60(1):17302. [12] YU J X, CHEN X R, SANVITO S, et al. Quantum transport of Au-S-S-Au nanoscale junctions[J].Applied Physics Letters,2012,100(1):013113. [13] 柳福提,程艳,羊富彬,等. Au-Si-Au结点电子输运性质的第一性原理计算[J].物理学报,2013,62(10):107401. [14] LIU F, CHENG Y, YANG F B, et al. Bias-dependent conductance of Si2 cluster[J].Chemical Physics Letters,2013,590:160-164. [15] LIU F T, CHENG Y, YANG F B, et al. Quantum transport through Ga2As2 cluster[J].The European Physical Journal Applied Physics, 2014,66(3):30401. [16] EMBERLY E G, KIRCZENOW G. Models of electron transport through organic molecular monolayers self-assembled on nanoscale metallic contacts[J]. Physical Review B,2001,64(23):235412. [17] SELZER Y, CAI L, CABASSI M A, et al. Effect of local environment on molecular conduction:Isolated molecule versus self-assembled monolayer[J]. Nano Letters,2005,5(1):61-65 [18] KE S H, BARANGER H U, YANG W. Contact atomic structure and electron transport through molecules[J]. The Journal of Chemical Physics,2005,122(7):074704. [19] ONO T, HIROSE K. Geometry and conductance of Al wires suspended between semi-infinite crystalline electrodes[J]. Physical Review B, 2004, 70(3):033403. [20] LI S, VAN ZEE R J, WELTNER W, et al. Si3~Si7 experimental and theoretical infrared spectra[J].Chemical Physics Letters,1995,243(3):275-280. [21] ROLAND C, MEUNIER V, LARADE B, et al. Charge transport through small silicon clusters[J]. Physical Review B, 2002,66(3):035332. [22] LIU F T, CHENG Y, YANG F B, et al. First principles calculation on quantum transport of Au-Si3-Au nanoscale junction[J]. The European Physical Journal D, 2014,68(1):1-7. [23] KISHI R, IWATA S, NAKAJIMA A, et al. Geometric and electronic structures of silicon-sodium binary clusters. I. Ionization energy of SinNam[J]. Journal of Chemical Physics,1997,107(8):3056-3070. [24] DAI Z X, ZHENG X H, SHI X Q, et al. Effects of contact geometry on transport properties of a Si4 cluster[J]. Physical Review B,2005,72(20):205408. [25] ROCHA A R, GARCÍA-SUÁREZ V M, BAILEY S, et al. Spin and molecular electronics in atomically generated orbital landscapes[J]. Physical Review B, 2006, 73(8):085414. [26] BVTTIKER M, IMRY Y, LANDAUER R, et al. Generalized many-channel conductance formula with application to small rings[J]. Physical Review B,1985,31(10):6207 [27] PERDEW J P, ZUNGER A. Self-interaction correction to density-functional approximations for many-electron systems[J].Physical Review B,1981,23(10):5048. [28] TROULLIER N,MARTINS J L.Efficient pseudopotentials for plane-wave calculations[J].Physical Review B,1991,43(3):1993. [29] KE S H, BARANGER H U, YANG W. Models of electrodes and contacts in molecular electronics[J].The Journal of Chemical Physics, 2005,123(11):114701. |