Geometric and electronic structure of the butadiene/benzene complex as a model for the polyene/graphite interface

Synthetic Metals

Volumn 82, Issue 3, 1996, Pages 225-229

  Calderone, A ^a   Lazzaroni, R ^a   Bredas J L ^a  

^a UNIVERSITY OF MONS   (Belgium)

Author keywords

Butadiene benzene complex; Electronic structure; Geometric structure; Graphite; Interface; Polyene

Indexed keywords

BENZENE; BUTADIENE; CORRELATION THEORY; ELECTRONIC STRUCTURE; GRAPHITE; INTERFACES (MATERIALS); PERTURBATION TECHNIQUES; QUANTUM THEORY; SUBSTRATES;

GEOMETRIC STRUCTURE; HARTREE-FOCK QUANTUM THEORY; MOLLER-PLESSET PERTURBATION THEORY; POLYENE;

SEMICONDUCTING ORGANIC COMPOUNDS;

EID: 0043042386     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0379-6779(96)03795-2     Document Type: Article

References (22)

1. G.C. McGonigal, R.H. Bernhardt and D.J. Thomson, Appl. Phys. Lett., 57 (1990) 28.
2. J.P. Rabe and S. Buchholz, Science, 253 (1991) 424.
3. W. Liang, M.H. Whangbo, A. Wawkuschewski, H.J. Cantow and S.N. Maganov, Adv. Mater., 5 (1993) 817.
4. A. Wawkuschewski, H.J. Cantow, S.N. Maganov, M. Möller, W. Liang and M.H. Whangbo, Adv. Mater., 5 (1993) 821.
5. S. Buchholz and J.P. Rabe, Angew. Chem., 104 (1992) 188.
6. B. Venkataramam, G.W. Flynn, J.L. Wilbur, J.P. Folkers and G.M. Whitesides, J. Chem. Phys., 99 (1995) 8684.
7. D.P.E. Smith, J.K.H. Hörber, G. Binnig and H. Nejoh, Nature, 344 (1990) 641.
8. L. Askadskaya, C. Boeffel and J.P. Rabe, Ber. Bunsenges. Phys. Chem., 97 (1993) 517.
9. J.P. Rabe, S. Buchholz and L. Askadskaya, Synth. Met., 54 (1993) 339.
10. A. Stabel, V. Enkelmann, J.M. Toussaint, A. Calderone, J.L. Brédas and J.P. Rabe, submitted for publication.
11. A. Stabel and J.P. Rabe, Synth. Met., 67 (1994) 47.
12. J.P. Rabe and S. Buchholz, in J.L. Brédas and R.R. Chance (eds.), Conjugated Polymeric Materials: Opportunities in Electronics, Optoelectronics and Molecular Electronics, Kluwer, Dordrecht, 1990, p. 483.
13. M. Dupuis, A. Farazdel, S.P. Karna and S.A. Maluendes, in E. Clementi (ed.), HONDO 8.0, Modern Techniques in Computational Chemistry: MOTECC-90, ESCOM, Leiden, 1990, p. 277.
14. C. Møller and M.S. Plesset, Phys. Rev., 46 (1934) 618.
15. J.A. Pople, J.S. Binkley and R. Seeger, Int. J. Quantum Chem. Symp., 10 (1976) 1.
16. R.S. Mulliken, J. Chem. Phys., 23 (1955) 1833 and 2338.
17. A. Szabo and N.S. Ostlund, Modern Quantum Chemistry, Macmillan, New York, 1982.
18. P. Hobza, H.L. Selzle and E.W. Schlag, J. Chem. Phys., 93 (1990) 5893.
19. W.L. Jorgensen and D.L. Severance, J. Am. Chem. Soc., 112 (1990) 4768.
20. P. Hobza, H.L. Selzle and E.W. Schlag, Chem. Rev., 94 (1994) 1723.
21. S. Suzuki, P.G. Green, R.E. Bumgarner, S. Dasgupta, W.A. Goddard and G.A. Blake, Science, 257 (1992) 942.
22. M. Schauer and E.R. Bernstein, J. Chem. Phys., 82 (1985) 726.