Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 10, 2007, Pages

  Kleis, Jesper ^a   Lundqvist, Bengt I ^a   Langreth, David C ^b   Schröder, Elsebeth ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34548747420     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.100201     Document Type: Article

References (30)

1. D. L. Dorset, Rep. Prog. Phys. RPPHAG 0034-4885 66, 305 (2003).
2. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004);
3. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.109902 95, 109902 (E) (2005).
4. N. Karasawa, S. Dasgupta, and W. A. Goddard III, J. Phys. Chem. JPCHAX 0022-3654 91, 2263 (1991).
5. R. A. Sorensen, Macromolecules MAMOBX 0024-9297 10.1021/ma00179a039 21, 200 (1988).
6. S. Serra, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00881- 2 331, 339 (2000).
7. A. Puzder, M. Dion, and D. C. Langreth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2189229 124, 164105 (2006).
8. S. D. Chakarova-Käck, E. Schröder, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.146107 96, 146107 (2006).
9. S. D. Chakarova-Käck, J. Kleis, and E. Schröder (unpublished).
10. T. Thonhauser, A. Puzder, and D. C. Langreth, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2189230 124, 164106 (2006).
11. S. D. Chakarova-Käck, Ø. Borck, E. Schröder, and B. I. Lundqvist, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.155402 74, 155402 (2006).
12. C. W. Bunn, Trans. Faraday Soc. TFSOA4 0014-7672 10.1039/tf9393500482 35, 482 (1939).
13. P. W. Teare, J. Appl. Crystallogr. JACGAR 0021-8898 12, 294 (1959).
14. S. Kavesh and J. M. Schultz, J. Polym. Sci. A ZZZZZZ 0449-2951 8, 243 (1970).
15. G. Avitabile, J. Polym. Sci., Polym. Lett. Ed. JPYBAN 0360-6384 10.1002/pol.1975.130130607 13, 351 (1975).
16. B. Montanari and R. O. Jones, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00455-7 272, 347 (1997).
17. B. Montanari, P. Ballone, and R. O. Jones, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476110 108, 6947 (1998).
18. M. S. Miao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1420404 115, 11317 (2001).
19. J. Kleis, P. Hyldgaard, and E. Schröder, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2004.12.036 33, 192 (2005).
20. J. Kleis and E. Schröder, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1884987 122, 164902 (2005).
21. We find that for separations typical in the PE crystal, the influence on the internal geometry from neighboring polymer chains is negligible.
22. Y. Zhang and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.890 80, 890 (1998).
23. D. C. Langreth, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20315 101, 599 (2005).
24. DACAPO from http://wiki.fysik.dtu.dk/dacapo
25. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
26. J. F. Twistleton, J. W. White, and P. A. Reynolds, Polymer POLMAG 0032-3861 10.1016/0032-3861(82)90097-0 23, 578 (1982).
27. F. W. Billmeyer, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1722589 28, 1114 (1957).
28. C. L. Choy and W. P. Leung, J. Polym. Sci., Polym. Phys. Ed. JPLPAY 0098-1273 23, 1759 (1985).
29. J. Kleis (private communication).
30. See Refs. in Ref..