Abstract
This paper deals with computational modeling of structure and properties of the silicon nitride surface zone using combined computational and real experiments. The computational experiment implies quantum chemical calculations of structure and vibrational spectra of polyatomic clusters. The real experiment suggests measurement and analysis of vibrational spectra. For quantum chemical calculations, semiempirical methods (MNDO and AM1) were chosen. In most calculations, the MNDO/H method was preferred because of the presence of many H-bonds in the surface zone. For verification of calculations, we calculated the structures and vibrational spectra of water and ammonia molecules and the water-ammonia complex and compared the results with experimental and ab initio (extended basis) data; MNDO/H proved to be an optimal method giving reliable results.
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References
F. F. Lange,Intern. Met. Revs., No. 1, 1–8 (1980).
G. Schwier, G. Nietfeld, and G. Franz, inMaterial Science Forum (1985), pp. 34–37.
D. F. Godfrey,Proc. Br. Ceram. Soc.,22, 1–7 (1973).
F. L. Riley (ed.),Nitrogen Ceramics, Nordhoff: NATO (1977).
V. N. Belyi, L. L. Vasiliev, et al.,Silicon Nitride in Electronics [in Russian], Nauka, Novosibirsk (1982).
R. A. Andrievskii and I. I. Spivak,Silicon Nitride and Its Materials [in Russian], Metallurgiya, Moscow (1984).
C. Greskovich and H. H. Rosolowski,J. Am. Ceram. Soc.,59, 1126–1132 (1976).
G. Heimer and H. Garnisch, Verfahren und Anlage zur Herstellung von Nitriden der Elemente Aluminium, Bor, Silizium oder Zirconium, West German Patent No. 1193485 (1963).
F. F. Lange, inNitrogen Ceramics, F. L. Riley (ed.) Nordhoff: NATO (1977), pp. 491–499.
G. C. Deeley, J. M. Herbert, and N. C. Moore,Powder Met., No. 8, 145–149 (1961).
Y.-S. Jo, J. A. Schultz, S. Tachi, et al.,J. Appl. Phys.,60, 2564–2571 (1986).
R. Grün,Acta Cryst.,35B, 800–804 (1979).
K. Kato, Z. Inove, K. Kijima, et al.,J. Am. Ceram. Soc.,58, 90–93 (1985).
V. I. Gavrilenko, A. M. Grekhov, D. V. Korbutyak, and V. G. Litovchenko,Optical Properties of Semiconductors [in Russian], Naukova Dumka, Kiev (1987).
K. S. Mazdiyasni and C. M. J. Cooke,J. Am. Ceram. Soc.,56, 628–634 (1973).
M. J. S. Dewar and D. M. Storch,ibid.,107, 3898–3903 (1985).
V. A. Zaets,Software for Computational Chemistry CLUSTER-Z1 [in Russian], Institute of Surface Chemistry, Ukrainian Academy of Sciences, Kiev (1990).
M. J. S. Dewar and W. Thiel,J. Am. Chem. Soc.,99, 4899–4912 (1977).
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, et al.,ibid.,107, 3902–3907 (1985).
K. Ya. Burstein and A. N. Isaev,Theor. Chim. Acta,64, 397–402 (1984).
T. Clark,A Handbook of Computational Chemistry. A Practical Guide to Chemical Structure and Energy Calculations, Wiley, New York (1985).
V. D. Khavryuchenko,Software for Computational Spectroscopy COSPECO [in Russian] Institute of Surface Chemistry, Ukrainian Academy of Sciences, Kiev (1990).
I. Markichev, E. Sheka, N. Goncharova, et al.,Physica B (1994).
G. A. Yeo and T. A. Ford,J. Mol. Struct.,270, 417–421 (1992).
P. Herbine and T. A. Dyke,J. Chem. Phys.,83, 3768–3770 (1985).
B. Nelander and L. Nord,J. Phys. Chem.,86, 4375–4378 (1982).
G. A. Yeo and T. A. Ford,Spectr. Acta,47A, 485–489 (1991).
Z. Latajka and S. Scheiner,J. Phys. Chem.,94, 217–223 (1990).
M. J. S. Dewar and C. Jie,Organometallics,6, 1486–1488 (1987).
M. J. S. Dewar, J. E. Friedheim, G. L. Grady, et al.,ibid. 5, 375–378 (1986).
Chemist's Handbook [in Russian], Vol. 1, Khimiya, Leningrad (1971), pp. 347, 964.
A. Engola and B. Nelander,J. Chem. Phys.,91, 6604–6609 (1989).
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Russian Peoples' Friendship University. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 1, pp. 58–69, January–February, 1995.
Translated by L. Smolina
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Goncharova, N.V., Nikitina, E.A., Khavryuchenko, V.D. et al. Computational chemistry of the silicon nitride surface. 1. Water, ammonia, and water-ammonia complex. J Struct Chem 36, 50–59 (1995). https://doi.org/10.1007/BF02577749
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DOI: https://doi.org/10.1007/BF02577749