Molecular dynamics simulation of triazine dithiol/MgO interface

Materials Science Forum

Volumn 419-422, Issue II, 2003, Pages 943-948

  Hamada, Naoyuki ^a   Uesugi, Tokuteru ^a   Torii, Hideya ^b   Higashi, Kenji ^a  

^a Osaka Prefecture University   (Japan)

^b Kurimoto Center for Innovative Technology Kurimoto   (Japan)

Author keywords

Ab initio pseudopotential method; Classilcal molecular dynamics; Interface; MgO surface; Triazine molecule

Indexed keywords

ADSORPTION; COMPUTER SIMULATION; INTERFACES (MATERIALS); INTERFACIAL ENERGY; MOLECULAR DYNAMICS;

TRIAZINE DITHIOL;

MAGNESIUM ALLOYS;

EID: 18844474239     PISSN: 02555476     EISSN: 16629752     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/msf.419-422.943     Document Type: Conference Paper

References (22)

1. E. Aghion and B. Bronfin: Materials Science Forum Vols. 350-351 (2000), p. 19
2. Y. Kojima: Materials Science Forum Vols. 350-351 (2000), p. 3
3. K. Mori, H. Hirahara, Y. Oishi and H. Sasaki: Materials Transactions Vol. 42, No. 7 (2001), p. 1001
4. H. Baba, T. Kodama, K. Mori and H. Hidetoshi: Corros. Sci. Vol. 39 (1997), p. 555
5. K. Refson, R. A. Wogelius and D. G. Fraser: Physical Review B Vol. 52, No. 15 (1995), p. 10823
6. Maureen I. McCarthy and Anthony C. Hess: J. Chem. Phys. Vol. 96, No. 15 (1992), p.6010
7. T. Hayashi, Y. Morikawa and H. Nozoye: J. Chem. Phys. Vol, 114 (2001), p. 7615
8. Y. Yourdshahyan, H. K. Zhang and A. M. Rappe: Physical Review B Vol. 63 (2001), p. 81405
9. S. H. Suh, W. K. Min, W. C. Kim, S. B. Rho, W. S. Ahn, K. R. Ha, C. Lepadatu and V. Chihaia: Korean J. Chem. Eng. Vol. 18, No. 4 (2001), p. 512
10. P. Hohenberg and W. Kohn: Phys. Rev. Vol. 136 (1964), p. 864
11. W. Kohn and L. J. Sham: Phys. Rev. A Vol. 140 (1965), p. 1133
12. J. P. Perdew and Y. Wang: Phys. Rev. B Vol. 46 (1992), p. 6671
13. Molecular Simulation Incorporated: Forcefield-Based Simulations (1997)
14. H.J. Monkhorst and J. D. Park: Phys. Rev. Lett. Vol. 48 (1982), p. 1425
15. A. K. Rappe. C. J. Casewit, K.S. Colwell. W. A. Goddard-III, W. M. Skiff: J. Am. Chem. Soc. Vol. 114 (1992), p. 10024
16. S. Nose: J. Chem. Phys. Vol. 91 (1984), p.511
17. U. Birkenheuer, J. C. Boettger and N, Rosch: J. Chem. Phys. Vol. 100 (1994), p. 6862
18. M. P. Tosi: Solid State Phys. Vol. 16 (1964), p.1
19. K. Mori, M, Saito and Y. Nakamura: Nippon Kagaku Kaishi Vol. 4 (1987), p. 725
20. K. Mori, Y. Nakamura, M. Okumura and M. Miyazaki: Nippon Kagaku Kaishi Vol. 11 (1979), p. 1477
21. K. Suzuki, K. Mori, K. Shimizu and N. Yoshimoto: Kobunshi Ronbunshu Vol. 58, No. 1 (2001), p. 29
22. K. Suzuki, K. Mori, H. Hirahara and K. Simizu: Kobunshi Ronbunshu Vol.59, No. 2 (2002), p. 81