Theoretical investigations of oligo(phenylene ethylene) molecular wire: Effects from substituents and external electric field

Computational Materials Science

Volumn 39, Issue 4, 2007, Pages 775-781

  Li, Yanwei ^a   Zhao, Jianwei ^a,b   Yin, Geping ^a  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

^b NANJING UNIVERSITY   (China)

Author keywords

Electronic structure; External electric field; Molecular electronics; Molecular wire

Indexed keywords

CURRENT VOLTAGE CHARACTERISTICS; ELECTRIC DIPOLE MOMENTS; ELECTRIC FIELD EFFECTS; ELECTRONIC STRUCTURE; OLEFINS;

MOLECULAR DIPOLE MOMENTS; MOLECULAR ORBITAL ENERGIES; MOLECULAR WIRE; OLIGO(PHENYLENE ETHYNYLENE) (OPE);

MOLECULAR STRUCTURE;

EID: 34248174341     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2006.09.010     Document Type: Article

References (36)

1. Peercy P.S. Nature 406 (2000) 1023-1026
2. Balzani V., Credi A., Raymo F.M., and Stoddart J.F. Angew. Chem. Int. Ed. 39 (2000) 3349-3391
3. Carroll R.L., and Gorman C.B. Angew. Chem. Int. Ed. 41 (2002) 4379-4400
4. Aviram A., and Ratner M.A. Chem. Phys. Lett. 29 (1974) 277-283
5. Fu L., Cao L.C., Liu Y.Q., and Zhu D.B. Adv. Colloid. Interf. 111 (2004) 133-157
6. Bunz U. Chem. Rev. 100 (2000) 1605-1644
7. Moroni M., Le Moigne J., and Luzzati S. Macromolecules 27 (1994) 562-571
8. Tour J.M. Acc. Chem. Res. 33 (2000) 791-804
9. Chen J., Reed M.A., Rawlett A.M., and Tour J.M. Science 19 (1999) 1550-1552
10. Li C., Zhang D.H., Liu X.L., Han S., Tang T., Zhou C.W., Fan W., Koehne J., Han J., Meyyappan M., Rawlett A.M., Price D.W., and Tour J.M. Appl. Phys. Lett. 82 (2003) 645-647
11. Tour J.M., Kosaki M., and Seminario J.M. J. Am. Chem. Soc. 120 (1998) 8486-8493
12. Chen J., and Reed M.A. Chem. Phys. 281 (2002) 127-145
13. Seminario J.M., and Derosa P.A. J. Am. Chem. Soc. 123 (2001) 12418-12419
14. Karzazi Y., Cornil J., and Bredas J.L. Nanotechnology 14 (2003) 165-171
15. Taylor J., Brandbyge M., and Stokbro K. Phys. Rev. Lett. 89 (2002) 138301
16. Lu J.Q., Wu J., Chen H., Duan W.H., Gu B.L., and Kawazoe Y. Phys. Lett. A 323 (2004) 154-158
17. Majumder C., Mizuseki H., and Kawazoe Y. J. Mol. Struct. (THEOCHEM) 681 (2004) 65-69
18. Seminario J.M., Zacarias A.G., and Tour J.M. J. Am. Chem. Soc. 122 (2000) 3015-3020
19. Yin X., Li Y.W., Zhang Y., Li P., and Zhao J.W. Chem. Phys. Lett. 422 (2006) 111-116
20. Cuevas J.C., Heurich J., Pauly F., Wenzel W., and Schon G. Nanotechnology 14 (2003) R29-R38
21. Kushmerick J.G., Holt D.B., Pollack S.K., Ratner M.A., Yang J.C., Schull T.L., Naciri J., Moore M.H., and Shashidhar R. J. Am. Chem. Soc. 124 (2002) 10654-10655
22. Hipps K.W. Science 294 (2001) 536-537
23. Beebe J.M., Engelkes V.B., Miller L.L., and Frisbie T.D. J. Am. Chem. Soc. 124 (2002) 11268-11269
24. Xue Y., Datta S., Hongy S., Reifenberger R., Henderson J.I., and Kobiak C.P. Phys. Rev. B 59 (1999) R7852-R7855
25. Cui X.D., Primak A., Zarate X., Tomfohr J., Sankey O.F., Moore A.L., Moore T.A., Gust D., Harris G., and Lindsay S.M. Science 294 (2001) 571-574
26. Zhao J., and Uosaki K. Nano Lett 2 (2002) 137-140
27. Jacquemin D., Perpete E.A., Ciofini F., and Adamo C. Chem. Phys. Lett. 405 (2005) 376-381
28. Majumder C., Briere T., Mizuseki H., and Kawazoe Y. J. Phys. Chem. A 106 (2002) 7911-7914
29. Seminario J.M., Zacarias A.G., and Derosa P.A. J. Chem. Phys. 116 (2002) 1671-1683
30. Bauschlicher C.W., Ricca A., Xue Y.Q., and Ratner M.A. Chem. Phys. Lett. 390 (2004) 246-249
31. Choi C.H., Kertesz M., and Karpfen A. J. Chem. Phys. 107 (1997) 6712-6721
32. Gaussian 03, Revision C.02, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, Montgomery, J.A. Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A. D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004.
33. Nitzan A., and Ratner M.A. Science 300 (2003) 1384-1389
34. Zhao J.W., Yin G.P., and Wang N. Synth. Met. 145 (2004) 253-258
35. Li Y.W., Zhang Y., Yin G.P., and Zhao J.W. Chem. J. Chinese U. 27 (2006) 292-296
36. Yin X., Liu H.M., and Zhao J.W. J. Chem. Phys. 125 (2006) 094711