Ab initio molecular dynamics study of the structure of emeraldine base polymers

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 11, 2004, Pages

  Cavazzoni, Carlo ^a   Colle, Renato ^b   Farchioni, Riccardo ^c   Grosso, Giuseppe ^c  

^a CNR Consiglio Nazionale delle Ricerche   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

^c UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EMERALDINE; POLYANILINE; POLYMER; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; ELECTRIC POTENTIAL; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; STRUCTURE ANALYSIS; X RAY DIFFRACTION;

EID: 2142651450     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.115213     Document Type: Article

References (26)

1. A. J. Epstein, in Organic Electronic Materials: Conjugated Polymers and Low Molecular Weight Organic Solids, edited by R. Farchioni and G. Grosso (Springer, Berlin, 2001), Vol. 41, pp. 3–37.
2. M. J. Winokur, in Handbook of Conducting Polymers, 2nd ed., edited by T. A. Skotheim, R. L. Elsenbaumer, and J. R. Reynolds (Marcel Dekker, New York, 1998).
3. M. Angelopoulos, Y.H. Liao, B. Furmon, and T. Graham; Macromolecules, 29, 3046 (1996).
4. M. Angelopoulos, R. Dipietro, W.G. Zheng, and A.G. MacDiarmid; Synth. Met., 84, 35 (1997).
5. W. R. Salaneck, D. T. Clark, and E. J. Samuelsen, Science and Application of Conducting Polymers (Hilger, Bristol, 1991).
6. W. R. Salaneck, D. T. Clark, and E. J. Samuelsen, Polymers and Other Advanced Materials. Emerging Technologies and Business Opportunities, edited by P. N. Prasad, J. E. Mark, and T. J. Fai (Plenum, London, 1995).
7. L. T. Sein, Jr., L. Levarity, R. Keyer, S. A. Jansen, and Y. Wei, in Electrical and Optical Polymers, edited by G. Wnek, D. J. Trantolo, T. M. Cooper, and J. D. Gresser (Marcel Dekker, New York, 1997).
8. C. Cavazzoni, R. Colle, R. Farchioni, and G. Grosso; Phys. Rev. B, 66, 165110 (2002).
9. A.J. Epstein, J.M. Ginder, F. Zuo, R.W. Bigelow, H.S. Hoo, D.B. Tanner, A.F. Richter, W.S. Huang, and A.G. MacDiarmid; Synth. Met., 18, 303 (1987).
10. J. Joo, A.J. Epstein, V.N. Prigodin, G.Y. Min, and A.G. MacDiarmid; Phys. Rev. B, 50, 12 226 (1994).
11. Z.H. Wang, C. Li, E.M. Scherr, A.C. MacDiarmid, and A.J. Epstein; Phys. Rev. Lett., 66, 1745 (1991).
12. M. Laridjani, J.P. Pouget, E.M. Scherr, A.G. MacDiarmid, M.E. Jozefowicz, and A.J. Epstein; Macromolecules, 25, 4106 (1992).
13. M.E. Jozefowicz, R. Laversanne, H.H.S. Yavadi, A.J. Epstein, J.P. Pouget, X. Tang, and A.G. MacDiarmid; Phys. Rev. B, 39, 12 958 (1989).
14. J.P. Pouget, M.E. Józefowicz, A.J. Epstein, X. Tang, and A.G. MacDiarmid; Macromolecules, 24, 779 (1991).
15. R. Car and M. Parrinello; Phys. Rev. Lett., 55, 2471 (1985).
16. G. Brocks, P.J. Kelly, and R. Car; Synth. Met., 55-57, 4243 (1993).
17. Y. Andersson, D.C. Langreth, and B.I. Lundqvist; Phys. Rev. Lett., 76, 102 (1996).
18. M.C. Righi, S. Scandolo, S. Serra, S. Iarlori, E. Tosatti, and G. Santoro; Phys. Rev. Lett., 87, 076802 (2001).
19. S. Serra, S. Iarlori, E. Tosatti, S. Scandolo, M.C. Righi, and G.E. Santoro; Chem. Phys. Lett., 360, 487 (2002).
20. W. Lużny, M. Śniechowski, and J. Laska; Synth. Met., 126, 27 (2002).
21. N. Troullier and J. Martins; Phys. Rev. B, 43, 1993 (1991).
22. A.D. Becke; Phys. Rev. A, 38, 3098 (1988).
23. C. Lee, W. Yang, and R.G. Parr; Phys. Rev. B, 37, 785 (1988).
24. M. Sprik, J. Hutter, and M. Parrinello; J. Chem. Phys., 105, 1142 (1996).
25. H. Arstila, K. Laasonen, and A. Laaksonen; J. Chem. Phys., 108, 1031 (1998).
26. M. Laridjani and A.J. Epstein; Eur. Phys. J. B, 7, 585 (1999).