First-principles study on electronic responses of a C60 molecule to external electric fields

Chemical Physics

Volumn 342, Issue 1-3, 2007, Pages 135-140

  Tsukamoto, Shigeru ^a,b   Nakayama, Tomonobu ^a,b,c   Aono, Masakazu ^a,b  

^a JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

Charge density; External electric field; First principles calculation; Fullerene

Indexed keywords

EID: 36349033439     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.09.043     Document Type: Article

References (30)

1. Kroto H.W., Heath J.R., Obrien S.C., Curl R.F., and Smalley R.E. Nature (London) 318 (1985) 162 10.1038/318162a0
2. Raghavachari K., and Rohlfing C. J. Phys. Chem. 95 (1991) 5768 10.1021/j100168a013
3. Lichtenberger D.L., Nebesny K.W., Ray C.D., Huffman D.R., and Lamb L.D. Chem. Phys. Lett. 176 (1991) 203 10.1016/0009-261(91)90155-3
4. de Vries J., Steger H., Kamke B., Menzel C., Weisser B., Kamke W., and Hertel I.V. Chem. Phys. Lett. 188 (1992) 159 10.1016/0009-2614(92)90001-4
5. Steger H., de Vries J., Kamke B., and Kamke W. Chem. Phys. Lett. 194 (1992) 452 10.1016/0009-2614(92) 86081-R
6. Gensterblum G., Hevesi K., Han B.-Y., Yu L.-M., Pireaux J.-J., Thiry P.A., Caudano R., Lucas A.-A., Bernaerts D., Amelinckx S., Van Tendeloo G., Bendele G., Buslaps T., Johnson R.L., Foss M., Feidenhansl R., and Le Lay G. Phys. Rev. B 50 (1994) 11981 10.1103/PhysRevB.50.11981
7. Joachim C., Gimzewski J.K., and Tang H. Phys. Rev. B 58 (1998) 16407 10.1103/PhysRevB.58.16407
8. Joachim C., Gimzewski J.K., Schlittler R.R., and Chavy C. Phys. Rev. Lett. 74 (1995) 2102 10.1103/PhysRevLett.74.2102
9. Gutierrez R., Fagas G., Cuniberti G., Grossmann F., Schmidt R., and Richter K. Phys. Rev. B 65 (2002) 113410 10.1103/PhysRevB.65.113410
10. Palacios J.J., Pérez-Jiménez A.J., Louis E., and Vergés J.A. Phys. Rev. B 64 (2001) 115411 10.1103/PhysRevB.64.115411
11. Ono T., and Hirose K. Phys. Rev. Lett. 98 (2007) 026804 10.1103/PhysRevLett.98.026804
12. Taylor J., Guo H., and Wang J. Phys. Rev. B 63 (2001) 121104 10.1103/PhysRevB.63.121104
13. Zeng C., Wang H., Wang B., Yang J., and Hou J.G. Appl. Phys. Lett. 77 (2000) 3595 10.1063/1.1328773
14. Majumdar H.S., Baral J.K., Österbacka R., Ikkala O., and Stubb H. Org. Electron. 6 (2005) 188 10.1016/j.orgel.2005.06.005
15. Chida T., Suzuki S., and Nakao K. Phys. Rev. B 69 (2004) 205102 10.1103/PhysRevB.69.205102
16. Hirose K., Ono T., Fujimoto Y., and Tsukamoto S. First-Principles Calculations in Real-Space Formalism (2005), Imperial College Press, London
17. Ono T., and Hirose K. Phys. Rev. B 72 (2005) 085115 10.1103/PhysRevB.72.085115
18. Chelikowsky J.R., Troullier N., and Saad Y. Phys. Rev. Lett. 72 (1994) 1240 10.1103/PhysRevLett.72.1240
19. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993 10.1103/PhysRevB.43.1993
20. Kobayashi K. Comput. Mater. Sci. 14 (1999) 72 10.1016/S0927-025(98)00074-3
21. Kleinman L., and Bylander D.M. Phys. Rev. Lett. 48 (1982) 1425 10.1103/PhysRevLett.48.1425
22. Ono T., and Hirose K. Phys. Rev. Lett. 82 (1999) 5016 10.1103/PhysRevLett.82.5016
23. Ceperley D.M., and Alder B.J. Phys. Rev. Lett. 45 (1980) 566 10.1103/PhysRevLett.45.566
24. Perdew J.P., and Zunger A. Phys. Rev. B 23 (1981) 5048 10.1103/PhysRevB.23.5048
25. Ono T., and Hirose K. Phys. Rev. B 72 (2005) 085105 10.1103/PhysRevB.72.085105
26. Ono T., Sasaki T., Otsuka J., and Hirose K. Surf. Sci. 577 (2005) 42 10.1016/j.susc.2004.12.024
27. Ono T., and Hirose K. J. Appl. Phys. 95 (2004) 1568 10.1063/1.1636258
28. 60 molecule; one is the bond shared by neighboring two hexagons, and another is the bond shared by a hexagon and an adjacent pentagon. Throughout this paper, the former is referred to as 6-6 bond and the latter as 5-6 bond.
29. Schiebel P., Wulf K., Prandl W., Heger G., Papoular R., and Paulus W. Acta Cryst. A 52 (1996) 176 10.1107/S0108767395012566
30. Ching W.Y., Huang M.-Z., Xu Y.-N., Harter W.G., and Chan F.T. Phys. Rev. Lett. 67 (1991) 2045 10.1103/PhysRevLett.67.2045