Ab initio molecular orbital calculations on chemical nature of hydrogen on surface of lithium silicate

Journal of Nuclear Materials

Volumn 279, Issue 2-3, 2000, Pages 201-206

  Nakazawa, T ^a   Yokoyama, K ^a   Grismanovs, V ^a   Katano, Y ^a  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DOPING (ADDITIVES); HYDROGEN; IONIC STRENGTH; LITHIUM COMPOUNDS; MATHEMATICAL MODELS; SURFACES;

AB INITIO MOLECULAR ORBITAL CALCULATIONS; DEPROTONATION ENERGY; LITHIUM SILICATE;

MOLECULAR DYNAMICS;

EID: 0034207739     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3115(00)00022-2     Document Type: Article

References (28)

1. Vollath D., Wedemeyer H., Zimmermann H., Werle H. J. Nucl. Mater. 174:1990;86.
2. Botter F., Mougin J., Rasneur B., Tistchenko S., Kopasz J. Fusion Technol. 1:1990;924.
3. Matsuyama M., Takeuchi T. J. Nucl. Sci. Technol. 18:1981;15.
4. Abramenkovs A., Tiliks J., Kizane G., Grishimanovs V., Supe A. J. Nucl. Mater. 248:1997;116.
5. Abramenkovs A.A., Tiliks J.E., Vasiljev V.G. Fusion Engrg. Des. 17:1991;61.
6. Nakazawa T., Yamaki D., Noda K. J Nucl. Mater. 248:1997;121.
7. Kudo H. Radiochim. Acta. 50:1990;71.
8. Nicholas J.B., Winans R.E., Harrison R.J., Iton L.E., Curtiss L.A., Hopfinger A.J. J. Phys. Chem. 96:1992;10247.
9. Sauer J. J. Phys. Chem. 91:1987;2315.
10. Nakazawa T., Yokoyama K., Noda K. J. Nucl. Mater. 258-263:1998;571.
11. Uchino T., Sakka T., Ogata Y., Iwasaki M. J. Phys. Chem. 96:1992;2455.
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian 94, Revision D.2, Gaussian, Pittsburgh, 1995.
13. Hehre W.J., Radom L., Schleyer P.v.R., Pople J.A. Ab Initio Molecular Orbital Theory. 1986;Wiley, New York.
14. Mulliken R.S. J. Chem. Phys. 23:1955;1833.
15. Mozzi R.L., Warren B.E. J. Appl. Crystallogr. 2:1969;164.
16. Pelmenschikov A.G., Morosi G., Gamba A. J. Phys. Chem. 95:1991;10037.
17. Smith J.V., Bailey S.W. Acta Crystallogr. 16:1963;801.
18. W.H. Baur, in: M. O'Keeffe, A. Navrotsky (Eds.), Structure and Bonding in Crystals, vol. II, Academic, New York, 1982, pp. 31-52.
19. Tossell J.A., Gibbs G.V. Acta Crystallogr. A. 34:1978;463.
20. Newsam J.M. J. Phys. Chem. 92:1988;445.
21. He H., Cheng C.F., Seal S., Barr T.L., Klinowski J. J. Phys. Chem. 99:1995;3235.
22. Geerlings P., Traiel N., Botrel A., Lissillour R., Mortier W.J. J. Phys. Chem. 88:1984;5752.
23. Uchino T., Iwasaki M., Sakka T., Ogata Y. J. Phys. Chem. 95:1991;5455.
24. Chu C.T-W., Chang C.D. J. Phys. Chem. 89:1985;1569.
25. Scholle K.F.M.G.J., Kentgens A.P.M., Veeman W.S., Frenken P., van der Velden G.P.M. J. Phys. Chem. 88:1984;5.
26. Brow R.K. J. Vac. Sci. Technol. A. 7:1989;1673.
27. Nakazawa T., Noda K., Ishii Y., Matsui H., Igawa N., Vollath D., Ohno H., Watanabe H. Fusion Technol. 2:1992;1444.
28. Ohno H., Konishi S., Nagasaki T., Kurasawa T., Katsuta H., Watanabe H. J. Nucl. Mater. 133&134:1985;181.