First-principles investigation on electronics characteristics of benzene derivatives with different side groups

Journal of Chemical Physics

Volumn 129, Issue 9, 2008, Pages

  Zhang, Z H ^a   Yang, Z ^b   Yuan, J H ^a   Zhang, H ^a   Ding, X Q ^a   Qiu, M ^a  

^a CHANGSHA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b FUDAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE DERIVATIVES; DENSITY FUNCTIONAL THEORIES; FIRST-PRINCIPLES METHODS; MOLECULAR DEVICES;

DENSITY FUNCTIONAL THEORY;

BENZENE DERIVATIVE; GOLD; HYDROXIDE; HYDROXIDE ION; THIOL DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRODE; ELECTRONICS;

BENZENE DERIVATIVES; COMPUTER SIMULATION; ELECTRODES; ELECTRONICS; GOLD; HYDROXIDES; MODELS, CHEMICAL; SULFHYDRYL COMPOUNDS;

EID: 51349101631     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2970073     Document Type: Article

References (39)

1. A. A. Farajian, R. V. Belosludov, H. Mizuseki, Y. Kawazoc, T. Hashizume, and B. I. Yakobson, J. Chem. Phys. 127, 024901 (2007).
2. C. P. Collier, E. W. Wong, M. Belohradsky, F. M. Raymo, J. F. Stoddart, P. J. Kuekes, R. S. Williams, and J. R. Heath, Science 285, 391 (1999).
3. W. Y. Kim, S. K. Kwon, and K. S. Kim, Phys. Rev. B 76, 033415 (2007).
4. R. McCreery, J. Dieringer, A. O. Solak, B. Snyder, A. M. Nowak, W. R. McGovern, and S. DuVall, J. Am. Chem. Soc. 125, 10748 (2003).
5. E. W. Wong, C. P. Collier, M. Behloradsy, F. M. Raymo, J. F. Stoddart, and J. R. Heath, J. Am. Chem. Soc. 122, 5831 (2000).
6. H. Park, J. Park, A. K. Lim, E. H. Anderson, A. P. Alviratos, and P. L. McEuen, Nature (London) 407, 57 (2000).
7. M. Halik, H. Klaukl, U. Zschieschang, G. Schmid, C. Dehml, M. Schätz, S. Maisch, F. Effenberger, M. Brunnbauer, and F. Stellacci, Nature (London) 431, 963 (2004).
8. A. Honciuc, R. M. Metzger, A. Gong, and C. W. Spangler, J. Am. Chem. Soc. 129, 8310 (2007).
9. S. J. Wind, J. Appenzeller, and Ph. Avouris, Phys. Rev. Lett. 91, 058301 (2003).
10. J. M. Seminario, A. G. Zacarias, and P. A. Derosa, J. Phys. Chem. A 105, 791 (2001).
11. M. A. Reed, J. Chen, A. M. Rawlett, D. W. Price, and J. M. Tour, Appl. Phys. Lett. 78, 3735 (2001).
12. A. Nitzan, Annu. Rev. Phys. Chem. 52, 681 (2001).
13. R. James, Phys. Today 0031-9228 56, 43 (2003); R. F. Service, Science 294, 2442 (2001).
14. K.-H. Müller, Phys. Rev. B 73, 045403 (2007).
15. A. Kletsov and Y. Dahnovsky, Phys. Rev. B 76, 035304 (2007).
16. J. Reichert, R. Ochs, D. Bechmann, H. B. Weber, M. Mayor, and H. V. Löhneysen, Phys. Rev. Lett. 88, 176804 (2002).
17. F. Zahil, A. W. Ghosh, M. Paulsson, E. Polizzi, and S. Datt, Phys. Rev. B 70, 245317 (2004).
18. A. M. Bratkovsky and P. E. Kornilovitch, Phys. Rev. B 67, 115307 (2003).
19. S-H. Ke, H. U. Baranger, and W. Yang, J. Chem. Phys. 122, 074704 (2005).
20. Y. Xue and M. A. Ratner, Phys. Rev. B 69, 085403 (2004).
21. M. Di Ventra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
22. J. Chen, M. A. Reed, A. M. Rawlett, and J. M. Tour, Science 0036-8075 10.1126/science.286.5444.1550 286, 1550 (1999); J. Chen, W. Wang, M. A. Reed, A. M. Rawlett, D. W. Price, and J. M. Tour, Appl. Phys. Lett. 0003-6951 10.1063/1.1289650 77, 1224 (2000); J. Chen and M. A. Reed, Chem. Phys. 0301-0104 10.1016/S0301-0104(02)00616-X 281, 127 (2002); M. A. Reed, J. Chen, A. M. Rawlett, D. W. Price, and J. M. Tour, Appl. Phys. Lett. 78, 3735 (2001).
23. Z. J. Donhauser, B. A. Mantooth, K. F. Kelly, Science 292, 2303 (2001).
24. C.-C. Kaun, B. Larade, and H. Guo, Phys. Rev. B 67, 121411 (2003).
25. M. Ernzerhof, M. Zhuang, and P. Rocheleau, J. Chem. Phys. 123, 134704 (2005).
26. R. Liua, S.-H. Ke, W. Yang, and H. U. Baranger, J. Chem. Phys. 124, 024718 (2006).
27. C. Zhang, Y. He, H.-P. Cheng, Y. Xue, M. A. Ratner, X.-G. Zhang, and P. Krstic, Phys. Rev. B 73, 125445 (2006).
28. W. Hu, J. Jiang, H. Nakashima, and Y. Luo, Phys. Rev. Lett. 96, 027801 (2002).
29. J. Taylor, M. Brandbyge, and K. Stokbro, Phys. Rev. B 68, 121101 (2003).
30. G. J. Ashwell and A. Mohib, J. Am. Chem. Soc. 127, 16238 (2005).
31. A. Troisi and M. A. Ratner, Nano Lett. 4, 591 (2005).
32. T. A. Papadopoulos, I. M. Grace, and C. J. Lambert, Phys. Rev. B 74, 193306 (2006).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
34. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
35. H. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
36. N. D. Lang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.5335 52, 5335 (1995); M. Di Ventra and N. D. Lang, Phys. Rev. B 52, 045402 (2001).
37. M. Di Ventra, S.-G. Kim, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.86.288 84, 288 (2001); M. Di Ventra and S. T. Pantelides, Appl. Phys. Lett. 0003-6951 10.1063/1.126673 76, 3448 (2000); S. N. Rashkeev, M. Di Ventra, and S. T. Pantelides, Phys. Rev. B 66, 033301 (2002).
38. Z. Yang, N. D. Lang, and M. Di Ventra, Appl. Phys. Lett. 0003-6951 10.1063/1.1563737 82, 1938 (2003); Z. Yang, A. Tackett, and M. Di Ventra, Phys. Rev. B 0163-1829 10.1103/PhysRevB.66.041405 66, 041405 (R) (2002); Z. Yang and M. Di Ventra, Phys. Rev. B 0163-1829 10.1103/PhysRevB.67.161311 67, 161311 (R) (2003); Z. Yang, M. Chshiev, M. Zwolak, Y.-C. Chen, and M. Di Ventra, Phys. Rev. B 0163-1829 10.1103/PhysRevB.71.041402 71, 041402 (R) (2005); Y.-C. Chen, M. Zwolak, and M. Di Ventra, Nano Lett. 3, 1691 (2003).
39. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.26.4199 26, 4199 (1982); N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).