Trapping of excitons at chemical defects in polyethylene

Journal of Chemical Physics

Volumn 121, Issue 13, 2004, Pages 6478-6484

  Ceresoli, D ^a,b,e   Tosatti, E ^a,b,c   Scandolo, S ^b,c   Santoro, G ^a,b   Serra, S ^d  

^a SISSA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^d Pirelli Labs SpA   (Italy)

^e RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL DEFECTS; CHEMICAL DOPING; HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); NONRADIATIVE ELECTRON-HOLE RECOMBINATION (NREHR);

CHEMICAL BONDS; COMPUTER SIMULATION; CRYSTAL DEFECTS; CRYSTALLINE MATERIALS; ELECTRONIC PROPERTIES; HOLE TRAPS; MOLECULAR DYNAMICS; POLYETHYLENE GLYCOLS; PROBABILITY; RELAXATION PROCESSES; SEMICONDUCTOR DOPING;

EXCITONS;

EID: 7044237067     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1783876     Document Type: Article

References (25)

1. L. A. Dissado and J. C. Fothergill, Electrical Degradation and Breakdown in Polymers (Peter Peregrinus, Stevenage, UK, 1992).
2. D. Ceresoli, M. C. Righi, E. Tosatti, S. Scandolo, G. Santoro, and S. Serra, in Electron-Hole Trapping and Self-Trapping in Polyethylene, "Festschrift in Honor of F. Bassani", edited by G. Grosso, G. Larocca, and M. P. Tosi (Seuola Normale Superiore Pisa, 2001).
3. M. C. Righi, S. Scandolo, S. Serra, S. Iarlori, E. Tosatti, and G. Santoro, Phys. Rev. Lett. 87, 076802 (2001).
4. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
5. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864B (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, 1133A (1965).
6. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864B (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, 1133A (1965).
7. S. Serra, S. Iarlori, E. Tosatti, S. Scandolo, and G. Santoro, Chem. Phys.- Lett. 331, 339 (2000).
8. S. Serra, E. Tosatti, S. Iarlori, S. Scandolo, and G. Santoro, Phys. Rev. B 62, 4389 (2000).
9. S. Serra, E. Tosatti, S. Iarlori, S. Scandolo, and G. Santoro, Chem. Phys. Lett. 360, 487 (2002).
10. A. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang, and R. Parr, Phys. Rev. B 37, 785 (1988).
11. A. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang, and R. Parr, Phys. Rev. B 37, 785 (1988).
12. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
13. M. Bernasconi, G. L. Chiarotti, P. Focher, M. Parrinello, and E. Tosatti, Phys. Rev. Lett. 78, 2008 (1997).
14. C. J. Bocchetta, E. Tosatti, and S. Yin, Z. Phys. B: Condens. Matter 67, 89 (1987).
15. M. S. Hybersten and S. G. Louie, Phys. Rev. B 34, 5390 (1986); S. Ismail-Beigi and S. G. Louie, Phys. Rev. Lett. 90, 076401 (2003).
16. M. S. Hybersten and S. G. Louie, Phys. Rev. B 34, 5390 (1986); S. Ismail-Beigi and S. G. Louie, Phys. Rev. Lett. 90, 076401 (2003).
17. L. Bemasconi, M. Sprik, and J. Hutter, J. Chem. Phys. 119, 12417 (2003).
18. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
19. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
20. F. Bassani and G. Pastori Parravicini, Electronic States and Optical Transitions in Solids (Pergamon, Oxford, 1975).
21. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 106, 8047 (2002); W. Stier and O. V. Prezhdo, J. Mol. Struct.: THEOCHEM 630, 33 (2003).
22. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 106, 8047 (2002); W. Stier and O. V. Prezhdo, J. Mol. Struct.: THEOCHEM 630, 33 (2003).
23. C. F. Jen and A. Warshel, J. Phys. Chem. A 103, 11378 (1999); A. Warshel, Acc. Chem. Res. 35, 385 (2002).
24. C. F. Jen and A. Warshel, J. Phys. Chem. A 103, 11378 (1999); A. Warshel, Acc. Chem. Res. 35, 385 (2002).
25. N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989).