Atomistic molecular dynamics study of interface formation: Al on poly(p-phenylene vinylene)

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 15, 2008, Pages

  Giro, Ronaldo ^a   Caldas, Marília J ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 55349136233     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.155312     Document Type: Article

References (46)

1. R. H. Friend, Nature (London) 10.1038/16393 397, 121 (1999).
2. P. K. H. Ho, J.-S. Kim, J. H. Burroughes, H. Becker, S. F. Y. Li, T. M. Brown, F. Cacialli, and R. H. Friend, Nature (London) 10.1038/35006610 404, 481 (2000).
3. P. A. Lane, P. J. Brewer, J. Huang, D. D. C. Bradley, and J. C. deMello, Phys. Rev. B 10.1103/PhysRevB.74.125320 74, 125320 (2006).
4. M. Meier, S. Karg, and W. Riess, J. Appl. Phys. 10.1063/1.366004 82, 1961 (1997).
5. J. M. Bharathan and Y. Yang, J. Appl. Phys. 10.1063/1.368473 84, 3207 (1998).
6. L. Ke, S.-J. Chua, K. Zhang, and N. Yakovlev, Appl. Phys. Lett. 10.1063/1.1464216 80, 2195 (2002).
7. R. Giro and M. J. Caldas, Phys. Rev. B 10.1103/PhysRevB.76.161303 76, 161303 (R) (2007).
8. N. Koch, A. Pogantsch, E. J. W. List, G. Leising, R. I. R. Blyth, M. G. Ramsey, and F. P. Netzer, Appl. Phys. Lett. 10.1063/1.123962 74, 2909 (1999).
9. G. G. Andersson, H. H. P. Gommans, A. W. D. van der Gon, and H. H. Brongersma, J. Appl. Phys. 10.1063/1.1556183 93, 3299 (2003).
10. F. J. J. Janssen, L. J. van IJzendoorn, A. W. Denier van der Gon, M. J. A. de Voigt, and H. H. Brongersma, Phys. Rev. B 10.1103/PhysRevB.70.165425 70, 165425 (2004).
11. Y.-F. Huang, Adv. Funct. Mater. 10.1002/adfm.200600825 17, 2902 (2007).
12. T. Granier, E. L. Thomas, D. R. Gagnon, F. R. Karasz, and R. W. Lenz, J. Polym. Sci., Part B: Polym. Phys. 10.1002/polb.1986.090241214 24, 2793 (1986).
13. A. Rappè, C. Casewit, K. Colwell, W. Goddard III, and W. Skiff, J. Am. Chem. Soc. 10.1021/ja00051a040 114, 10024 (1992).
14. C. J. Casewit, K. S. Colwell, and A. K. Rappé, J. Am. Chem. Soc. 10.1021/ja00051a041 114, 10035 (1992).
15. T. Halicioǧlu and G. M. Pound, Phys. Status Solidi A 10.1002/pssa.2210300223 30, 619 (1975).
16. L. A. Girifalco and V. G. Weizer, Phys. Rev. 10.1103/PhysRev.114.687 114, 687 (1959).
17. B. T. Bernstein and J. F. Smith, Acta Crystallogr. 12, 419 (1959).
18. W. Witt, Z. Naturforsch. A 22A, 92 (1967).
19. L. Liu and W. A. Basset, J. Appl. Phys. 10.1063/1.1662396 44, 1475 (1973).
20. A. Maeland and T. B. Flanagan, Can. J. Phys. 42, 2364 (1964).
21. OFF module from CERIUS2 package, http://www.accelrys.com
22. A. K. Rappè and W. A. Goddard, J. Phys. Chem. 10.1021/j100161a070 95, 3358 (1991).
23. M. Alves-Santos, Inst. Physics University of Sao Paulo, PhD Thesis, (2008).
24. X. Gonze, Comput. Mater. Sci. 10.1016/S0927-0256(02)00325-7 25, 478 (2002).
25. R. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
26. G. Henkelman, A. Arnaldsson, and H. Jonsson, Comput. Mater. Sci. 10.1016/j.commatsci.2005.04.010 36, 354 (2006).
27. A. Kokalj, J. Mol. Graphics Modell. 10.1016/S1093-3263(99)00028-5 17, 176 (1999).
28. A. Kokalj, Comput. Mater. Sci. 10.1016/S0927-0256(03)00104-6 28, 155 (2003).
29. We found no significant differences for charges in the case of Na using LDA or GGA approximations (see Ref.), thus we adopt LDA here.
30. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 10.1103/PhysRevB.54. 1703 54, 1703 (1996).
31. N. Troullier and J. L. Martins, Phys. Rev. B 10.1103/PhysRevB.43.1993 43, 1993 (1991).
32. N. S. Murthy, R. H. Baughman, L. W. Shacklette, H. Fark, and J. Fink, Solid State Commun. 10.1016/0038-1098(91)90846-N 78, 691 (1991).
33. D. Chen, M. J. Winokur, M. A. Masse, and F. E. Karasz, Phys. Rev. B 10.1103/PhysRevB.41.6759 41, 6759 (1990).
34. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, London, 1990).
35. S. Chantasiriwan and F. Milstein, Phys. Rev. B 10.1103/PhysRevB.58.5996 58, 5996 (1998).
36. J. C. Boettger and S. B. Trickey, Phys. Rev. B 10.1103/PhysRevB.53.3007 53, 3007 (1996).
37. K. M. Andersson, R. L. Johnston, and J. N. Murrell, Phys. Rev. B 10.1103/PhysRevB.49.3089 49, 3089 (1994).
38. C. Fredriksson, R. Lazzaroni, J. L. Brèdas, P. Dannetun, M. Lögdlund, and W. R. Salaneck, Synth. Met. 57, 4632 (1993).
39. M. Fahlman and W. R. Salaneck, Surf. Sci. 10.1016/S0039-6028(01)01554-0 500, 904 (2002).
40. UNIVERSAL1.02-universal force field (UFF), available from Accelrys, Inc. as part of Materials Studio and CERIUS2 program suites. Available from http://www.accelrys.com
41. N. E. Christensen and N. L. Novikov, Solid State Commun. 10.1016/S0038-1098(01)00277-0 119, 477 (2001).
42. M. Hanfland, I. Loa, and K. Syassen, Phys. Rev. B 10.1103/PhysRevB.65. 184109 65, 184109 (2002).
43. H. G. Smith, R. Berliner, J. D. Jorgensen, and J. Trivisonno, Phys. Rev. B 10.1103/PhysRevB.43.4524 43, 4524 (1991).
44. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 10.1103/PhysRevB.13.5188 13, 5188 (1976).
45. American Institute of Physics Handbook, 3rd ed., edited by, D. E. Gray, and, B. H. Billings, (McGraw-Hill, New York, 1972).
46. E. Aruja and H. Perlitz, Z. Kristallogr. 100, 195 (1939).