An ab initio study of the structural and physical properties of a novel rigid-rod polymer: PIPD

Polymer

Volumn 40, Issue 5, 1999, Pages 1313-1323

  Hageman, J C L ^a   Van Der Horst, J W ^a   De Groot, R A ^a  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

Electronic structure; PIPD; Rigid rod polymer fibre

Indexed keywords

BOND STRENGTH (CHEMICAL); COMPRESSIVE STRENGTH; COMPUTATIONAL METHODS; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR STRUCTURE; PHYSICAL PROPERTIES; STRAIN; X RAY CRYSTALLOGRAPHY;

DENSITY FUNCTIONAL THEORY (DFT);

AROMATIC POLYMERS;

EID: 0033101999     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0032-3861(98)00344-9     Document Type: Article

References (29)

1. Sikkema DJ, to appear in Polymer.
2. Klop EA, Lammers M, to appear in Polymer.
3. Lammers M, Klop EA, Northolt MG, Sikkema DJ, to appear in Polymer.
4. Hageman JCL, Meier RJ, Heinemann M, de Groot RA. Macromolecules 1997;30:5953; Hageman JCL, de Groot RA, Meier RJ. Computational Materials Science 1998;10:180.
5. Hageman JCL, Meier RJ, Heinemann M, de Groot RA. Macromolecules 1997;30:5953; Hageman JCL, de Groot RA, Meier RJ. Computational Materials Science 1998;10:180.
6. Hageman JCL, de Groot RA, in preparation.
7. Welsh W.J., Bhaumik D., Mark J.E. Macromolecules. 14:1981;947.
8. Ambrosch-Draxl C., Majewski J.A., Vogl P., Leising G. Phys Rev B. 51:1995;9668.
9. Ceperley D.M., Alder B.J. Phys Rev Lett. 45:1980;566.
10. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys Rev B. 46:1992;6671.
11. Becke AD. Phys Rev A, 1988;38:3098; Perdew JP. Phys Rev B, 1986;33:8822.
12. Becke AD. Phys Rev A, 1988;38:3098; Perdew JP. Phys Rev B, 1986;33:8822.
13. Sim F., St-Amant A., Papai I., Salahub D.R. J Am Chem Soc. 114:1992;4391.
14. Dal Corso A., Pasquarello A., Car R., Baldereschi A. Phys Rev B. 53:1996;1180.
15. Bockstedte M, Kley A, Neugebauer J, Scheffler M. Comp Phys Comm 1997;107:187; Fuchs M, Scheffler M. Comput Phys Commun, to be published; Gonze X, Käckell P, Scheffler M. Phys Rev B, 1990;41:1264.
16. Bockstedte M, Kley A, Neugebauer J, Scheffler M. Comp Phys Comm 1997;107:187; Fuchs M, Scheffler M. Comput Phys Commun, to be published; Gonze X, Käckell P, Scheffler M. Phys Rev B, 1990;41:1264.
17. Bockstedte M, Kley A, Neugebauer J, Scheffler M. Comp Phys Comm 1997;107:187; Fuchs M, Scheffler M. Comput Phys Commun, to be published; Gonze X, Käckell P, Scheffler M. Phys Rev B, 1990;41:1264.
18. Kohn W, Sham LJ. Phys Rev 1965;140:A1133.
19. Payne M.C., Joannopoulos J.D., Allan D.C., Teter M.P., Vanderbilt D.H. Phys Rev Lett. 56:1986;2656.
20. Troullier N, Martins JL. Phys Rev B, 1991;43:1993.
21. Kleinman L, Bylander DM. Phys Rev Lett, 1982;48:1425.
22. Weast RC. Handbook of chemistry and physics. Baton Rouge, FL: CRC Press, 1981, 62nd ed.
23. van der Horst JW. MSc. thesis, Nijmegen University, The Netherlands, 1997.
24. The final experimental lattice parameters [2] differ slightly from the values presented here, but the effect of this difference will be small.
25. Slater J.C., Koster G.F. Phys Rev. 94:1954;1498.
26. Charlier J.C., Gonze X., Michenaud J.P. Phys Rev B. 43:1991;4579.
27. Gomes da Costa P., Dandrea R.G., Conwell E.M. Phys Rev B. 47:1993;1800.
28. Meijer E.J., Sprik M.J. Chem Phys. 105:1996;8684.
29. Montanari B., Jones R.O. Chem Phys Lett. 272:1997;347.