Comparison of simulation methods for organic molecular systems: Porphyrin stacks

Physica Status Solidi (B) Basic Research

Volumn 217, Issue 1, 2000, Pages 565-575

  Della Sala, F ^a   Widany, J ^a,b   Frauenheim, Th ^b  

^a UNIVERSITY OF ROME TOR VERGATA   (Italy)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034339508     PISSN: 03701972     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3951(200001)217:1<565::aid-pssb565>3.3.co;2-6     Document Type: Article

References (32)

1. Z. BAO, A. LOVINGER, and A. DODABALAPUR, Appl. Phys. Lett. 69, 3066 (1996).
2. Z. SHEN, P.E. BURROWS, V. BULOVIC', S.R. FORREST, and M.A. THOMPSON, Science 276, 2009 (1997).
3. F.F. SO and S.R. FORREST, Phys. Rev. Lett. 66, 2649 (1991).
4. M. GOUTERMAN, J. Chem. Phys. 30, 1139 (1959).
5. K. YAMASHITA, Y. HARIMA, and T. MATSUBAYASHI, J. Phys. Chem. 93, 5311 (1989).
6. C.J. SCHRAMM, R.P. SCARINGE, D.R. STOJAKOVIC, B.M. HOFFMAN, J.A. IBERS, and T.J. MARKS, J. Amer. Chem. Soc. 102, 6702 (1980).
7. T.J. SAVENIJE, E. MOONS, G.K. BOSHLOO, A. GOOSSENS, and T.J. SCHAAFSMA, Phys. Rev. B 55, 9685 (1997).
8. C.A. HUNTER and J.K.M SANDERS, J. Amer. Chem. Soc. 112, 5525 (1990).
9. G.A. SCHICK, I.C. SCHREIMAN, R.W. WAGNER, J.S. LINDSEY, and D.F. BOCIAN, J. Amer. Chem. Soc. 111, 1344 (1989).
10. R. JONES, R.H. TREDGOLD, A. HOORFAR, and P. HODGE, Thin Solid Films 113, 115 (1984).
11. C.-Y. LIU, H. TANG, and A.J. BARD, J. Phys. Chem. 100, 3587 (1996).
12. D. LAMOEN, P. BALLONE, and M. PARRINELLO, Phys. Rev. B 54, 5097 (1996).
13. G. BROCKS, Phys. Rev. B 55, 6816 (1997).
14. D. POREZAG, TH. FRAUENHEIM, TH. KÖHLER, G. SEIFERT, and R. KASCHNER, Phys. Rev. B 51, 12947 (1995).
15. G. SEIFERT, D. POREZAG, and TH. FRAUENHEIM, Internat. J. Quantum Chem. 98, 85 (1996).
16. J.J.P. STEWART, J. Comput. Chem. 10, 209 (1989); 10, 221 (1989).
17. J.J.P. STEWART, J. Comput. Chem. 10, 209 (1989); 10, 221 (1989).
18. P.G. PERKINS and J.J.P. STEWART, J. Chem. Soc., Faraday Trans. II 76, 520 (1979).
19. A J.W. TOL, J. Chem. Phys. 100, 8463 (1994).
20. F. BERNARDINI, private communication.
21. J.P. PERDEW and A. ZUNGER, Phys. Rev. B 23, 5048 (1981).
22. D. VANDERBILT, Phys. Rev. B 41, 7892 (1990).
23. B.M.L. CHEN and A. TULINSKY, J. Amer. Chem. Soc. 94, 4151 (1972).
24. J.B. FORESMAN, M. HEAD-GORDON, J.A. POPLE, and M.J. FRISCH, J. Phys. Chem. 96, 135 (1992).
25. J. ALMLÖF, T.H. FISCHER, P.G. GASSMAN, A. GHOSH, and M. HÄser, J. Phys. Chem. 97, 10964 (1993).
26. W.R. SCHEIDT and Y.J. LEE, Structure and Bonding 64, Springer-Verlag, Berlin 1987.
27. A.V. MUEHLDORF, D. VAN ENGEN, J.C. WARNER, and A.D. HAMILTON, J. Amer. Chem. Soc. 110, 6561 (1988).
28. S.H. VOSKO, L. WILK, and M. NUSAIR, Canad. J. Phys. 58, 1200 (1980).
29. T.G. GANTCHEV, F. BEAUDRY, J.E. VAN LIER, and A.G. MICHEL, Internat. J. Quantum Chem. 46, 191 (1993).
30. R.W. GODBY, M. SCHLÜTER, and L.J. SHAM, Phys. Rev. Lett. 56, 2415 (1986).
31. M.S. HYBERTSEN and S.G. LOUIE, Phys. Rev. B 34, 5390 (1986).
32. O.H. LEBLANC, JR., J. CHEM. PHYS. 35, 1275 (1961).