[1] Xiang D, Wang X, Jia C, Lee T and Guo X 2016 Chem. Rev. 116 4318 [2] Evers F, Korytár R, Tewari S and van Ruitenbeek J M 2020 Rev. Mod. Phys. 92 035001 [3] Aviram A and Ratner M A 1974 Chem. Phys. Lett. 29 277 [4] Baldea I 2021 Phys. Rev. B 103 195408 [5] Song X, Yu X and Hu W 2020 J. Phys. Chem. C 124 24408 [6] Wei M, Fu X, Wang Z, Hu G, Li Z, Wang C and Zhang G 2019 J. Mater. Chem. C 7 9000 [7] Lee H J, Cho S J, Kang H, He X and Yoon H J 2021 Small 17 2005711 [8] Zang Y, Fu T, Zou Q, Ng F, Li H, Steigerwald M L, Nuckolls C and Venkataraman L 2020 Nano Lett. 20 8415 [9] O'Driscoll L J and Bryce M R 2021 Nanoscale 13 1103 [10] Meng L, Xin N, Wang J, Xu J, Ren S, Yan Z, Zhang M, Shen C, Zhang G and Guo X 2021 Angew. Chem. Int. Ed. 60 12274 [11] Wang M, Zhang G, Fu X and Wang C 2020 Chin. J. Chem. Phys. 33 697 [12] Jia C, Migliore A, Xin N, Huang S, Wang J, Yang Q, Wang S, Chen H, Wang D and Feng B 2016 Science 352 1443 [13] Xu Y, Wang M, Fang C, Cui B, Ji G, Zhao W, Liu D, Wang C and Qin M 2019 J. Phys.:Condens. Matter 31 285302 [14] Sun H, Liu X, Su Y, Deng B, Peng H, Decurtins S, Sanvito S, Liu S, Hou S and Liao J 2019 Nanoscale 11 13117 [15] Li P, Jia C and Guo X 2021 Chem. Rec. 21 1284 [16] Jia C and Guo X 2013 Chem. Soc. Rev. 42 5642 [17] Kaliginedi V, Rudnev A V, Moreno-García P, Baghernejad M, Huang C, Hong W and Wandlowski T 2014 Phys. Chem. Chem. Phys. 16 23529 [18] Su T A, Neupane M, Steigerwald M L, Venkataraman L and Nuckolls C 2016 Nat. Rev. Mater. 1 16002 [19] Liu W, Cheng J, Yan C, Li H, Wang Y and Liu D 2011 Chin. Phys. B 20 107302 [20] Dai X, Zhou Y, Li J, Zhang L, Zhao Z and Li H 2017 Chin. Phys. B 26 087310 [21] Cai C and Chen J 2018 Chin. Phys. B 27 067304 [22] Zeng J, Chen K and Zhou Y 2020 Chin. Phys. B 29 088503 [23] Peng C, Zhou Y, Zhang S and Zhao Z 2021 Chin. Phys. B 30 017101 [24] Bejarano F, Olavarria-Contreras I J, Droghetti A, Rungger I, Rudnev A and Gutiérrez D, Mas-Torrent M, Veciana J, Van Der Zant H S and Rovira C 2018 J. Am. Chem. Soc. 140 1691 [25] Zang Y, Pinkard A, Liu Z, Neaton J B, Steigerwald M L, Roy X and Venkataraman L 2017 J. Am. Chem. Soc. 139 14845 [26] Bruot C, Xiang L, Palma J L and Tao N 2015 ACS Nano 9 88 [27] Mohr M, Jasper-Toennies T, Weismann A, Frederiksen T, Garcia-Lekue A, Ulrich S, Herges R and Berndt R 2019 Phys. Rev. B 99 245417 [28] Li S, Jiang Y, Wang Y, Sanvito S and Hou S 2021 J. Phys. Chem. Lett. 12 7596 [29] Wang M, Wang H, Zhang G, Wang Y, Sanvito S and Hou S 2018 J. Chem. Phys. 148 184703 [30] Chen F, Li X, Hihath J, Huang Z and Tao N 2006 J. Am. Chem. Soc. 128 15874 [31] Lawson J W and Bauschlicher C W Jr 2006 Phys. Rev. B 74 125401 [32] Wang M and Wang C 2020 Chin. Phys. B 29 113101 [33] Kim Y, Song H, Strigl F, Pernau H, Lee T and Scheer E 2011 Phys. Rev. Lett. 106 196804 [34] Kim T, Vázquez H, Hybertsen M S and Venkataraman L 2013 Nano. Lett. 13 3358 [35] Sen A and Kaun C 2010 ACS Nano 4 6404 [36] Sen A, Lin C and Kaun C 2013 J. Phys. Chem. C 117 13676 [37] Zhao W, Yang C, Wang M and Ma X 2013 Solid State Commun. 153 1 [38] Tu X, Wang M, Sanvito S and Hou S 2014 J. Chem. Phys. 141 194702 [39] Kaur R P, Sawhney R S and Engles D 2016 Mol. Phys. 114 2289 [40] Kaur R, Narang S B and Randhawa D K K 2018 J. Mol. Model. 24 1 [41] Roy T R and Sen A 2021 Adv. Theory Simul. 4 2100054 [42] Fan Z, Xie F, Jiang X, Wei Z and Li S 2016 Carbon 110 200 [43] Fan Z, Zhang Z, Deng X, Tang G, Yang C, Sun L and Zhu H 2016 Carbon 98 179 [44] Wu D, Cao X, Jia P, Zeng Y, Feng Y, Tang L, Zhou W and Chen K 2020 Sci. China-Phys. Mech. Astron. 63 276811 [45] Liu Q, Li J, Wu D, Deng X, Zhang Z, Fan Z and Chen K 2021 Phys. Rev. B 104 045412 [46] West R and Carberry E 1975 Science 189 179 [47] Tsuji H, Terada M, Toshimitsu A and Tamao K 2003 J. Am. Chem. Soc. 125 7486 [48] Bande A and Michl J 2009 Chem. Eur. J. 15 8504 [49] Klausen R S, Widawsky J R, Steigerwald M L, Venkataraman L and Nuckolls C 2012 J. Am. Chem. Soc. 134 4541 [50] Su T A, Li H, Klausen R S, Widawsky J R, Batra A, Steigerwald M L, Venkataraman L and Nuckolls C 2016 J. Am. Chem. Soc. 138 7791 [51] Li H, Kim N T, Su T A, Steigerwald M L, Nuckolls C, Darancet P, Leighton J L and Venkataraman L 2016 J. Am. Chem. Soc. 138 16159 [52] Rodrigues V, Fuhrer T and Ugarte D 2000 Phys. Rev. Lett. 85 4124 [53] Li H, Garner M H, Su T A, Jensen A, Inkpen M S, Steigerwald M L, Venkataraman L, Solomon G C and Nuckolls C 2017 J. Am. Chem. Soc. 139 10212 [54] Jovanovic M and Michl J 2018 J. Am. Chem. Soc. 140 11158 [55] Su T A, Li H, Steigerwald M L, Venkataraman L and Nuckolls C 2015 Nat. Chem. 7 215 [56] Li H, Su T A, Camarasa-Gómez M, Hernangómez-Pérez D, Henn S E, Pokorny V, Caniglia C D, Inkpen M S, Korytár R and Steigerwald M L 2017 Angew. Chem. Int. Ed. 129 14333 [57] Atomistix toolKit version 2018.06, synopsys quantumwise A/S (www.quantumwise.com) [58] Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P A and Vej-Hansen U G 2019 J. Phys.:Condens. Matter 32 015901 [59] Troullier N and Martins J L 1991 Phys. Rev. B 43 1993 [60] Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P and Sánchez-Portal D 2002 J. Phys.:Condens Matter 14 2745 [61] García-Gil S, García A, Lorente N and Ordejón P 2009 Phys. Rev. B 79 075441 [62] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 [63] Brandbyge M, Mozos J, Ordejón P, Taylor J and Stokbro, K 2002 Phys. Rev. B 65 165401 [64] Datta S 1995 Electronic Transport in Mesoscopic Systems (Cambridge:Cambridge University Press), p. 92 [65] Xiang A, Wang M, Wang H, Sun H, Hou S and Liao J 2016 Chem. Phys. 465-466 40 |