A systematic theoretical study of molecular Si/N, B/N, and Si/B/N(H) compounds and parameterisation of a force-field for molecules and solids

Journal of Molecular Structure: THEOCHEM

Volumn 506, Issue 1-3, 2000, Pages 107-129

  Marian, C M ^a   Gastreich, M ^b  

^a FRAUNHOFER INSTITUTE FOR APPLIED INFORMATION TECHNOLOGY FIT   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

Borosilazanes; Ceramics; Force field

Indexed keywords

BORON DERIVATIVE; SILANE DERIVATIVE;

CERAMICS; COMPUTER MODEL; CONFERENCE PAPER; HYDROGEN BOND; MOLECULAR DYNAMICS; RELIABILITY; THEORY; VIBRATION;

EID: 0034648017     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(00)00406-1     Document Type: Conference Paper

References (99)

1. Cahn R.W. Harder than diamond? Nature. 380:1996;104-105.
2. Léger J.M., Haines J. The search for superhard materials. Endeavour. 21:1997;121-124.
3. Léger J.M., Haines J., Schmidt M., Petitet J.P., Pereira A.S., da Jornada J.A.H. Discovery of hardest known oxide. Nature. 383:1996;401.
4. Brook R.J. Superhard ceramics. Nature. 400:1999;312-313.
5. Baldus H.-P., Jansen M. High-performance ceramics - amorphous inorganic networks from molecular precursors. Angew. Chem. Int. Ed. Engl. 36:1997;328-343.
6. Baldus P., Jansen M., Sporn D. Ceramic fibers for matrix composites in high-temperature engine applications. Science. 285:1999;699-703.
7. 7 and its precursors, Chem. Mater., submitted.
8. Catlow C.R.A., Price G.D. Computer modellings of solid-state inorganic materials. Nature. 347:1994;243.
9. Sauer J. Quantum mechanical studies in zeolites. Catlow C.R.A. Modelling of Structure and Reactivity in Zeolites. 1992;183 Academic Press, New York.
10. 2: a molecular-dynamics study of structural correlations. Phys. Rev. B. 41:1990;12197.
11. Tersoff J. Chemical order in amorphous silicon carbide. Phys. Rev. B. 49:1994;16349-16352.
12. Teter M.P. Density-functional theory in glass chemistry. Int. J. Quantum Chem. Symp. 27:1993;155.
13. Car R., Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55:1985;2471.
14. A. Caglar, M. Griebel, On the numerical simulation of fullerene nanotubes: C100.000.000 and beyond! Proceedings of NIC Workshop on Molecular Dynamics on Parallel Computers, World Scientific, submitted for publication. Available through http://wwwwissrech.iam.uni-bonn.de/research/pub/caglar/nanotube.ps.gz.
15. M. Gastreich, J.D. Gale, C.M. Marian, Empirical potentials for boron nitrides, silicon nitrides and borosilazane ceramics: derivation of parameters and probing of capabilities, to be published.
16. Gale J.D. Empirical potential derivation for ionic materials. Philos. Mag. B. 73:1996;3.
17. Gale J.D. GULP: a computer program for the symmetry adapted simulation of solids. J. Chem. Soc. Faraday Trans. 93:1997;629.
18. Tang K.T., Toennies J.P. An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients. J. Chem. Phys. 80:1984;3726-3741.
19. 7. Angew. Chem. Int. Ed. Engl. 37:1998;2527-2530.
20. Zerr A., Miehe G., Serghiou G., Schwarz M., Kroke E., Riedel R., Fueß H., Kroll P., Boehler R. Synthesis of cubic silicon nitride. Nature. 400:1999;340-342.
21. M. Gastreich, J.D. Gale, C.M. Marian, in preparation.
22. Kato K., Inoue Z., Kijima K., Kawada I., Tanaka H., Yamane T. Structural approach to the problem of oxygen content in α-silicon nitride. J. Am. Ceram. Soc. 58:1975;90-91.
23. 4. Acta Crystallogr. B. 35:1979;800-804.
24. 4. J. Chem. Phys. 97:1992;5048-5062.
25. Cohen M.L. Calculation of bulk moduli of diamond and zinc-blende solids. Phys. Rev. B. 32:1985;7988-7991.
26. 4. Pantelides S.T., Lucovsky G. Silicon Dioxide and its Interface. 1988;181 Materials Research Society.
27. 4. Phys. Rev. B. 55:1997;3456-3460.
28. 4. Mater. Sci. Eng. 71:1985;95-99.
29. 2O. J. Appl. Crystallogr. 10:1977;3456-3460.
30. Cartz L., Jorgensen J.D. The high pressure behavior of α-quartz, oxynitride, and nitride structures. J. Appl. Phys. 52:1981;236-244.
31. 4. J. Non-Cryst. Solids. 43:1981;7-15.
32. Pease R.S. An X-ray study of boron nitride. Acta Crystallogr. 5:1952;356-361.
33. Kuzuba T., Era K., Ishil T., Sato T. Low frequency Raman-active vibration of hexagonal boron nitride. Solid State Commun. 25:1978;863-865.
34. Geick R., Perry C.H., Ruprecht G. Normal modes in hexagonal boron nitride. Phys. Rev. 146:1966;543-547.
35. Kim K., Lambrecht W.R.L., Segall B. Elastic constants and related properties of the group III-nitrides. Dupuis R.D., Ponce F.A., Nakamura S., Edmond J.A. Gallium Nitride and Related Materials. Materials Research Society Symposium Proceedings. 1996;399-404 Materials Research Society.
36. Wittkowski T., Jorzick J., Jung K., Hillebrands B. Elastic properties of thin h-BN films investigated by Brillouin light scattering. Thin Solid Films. 353:1999;137-143.
37. Green J.F., Bolland T.K., Bolland J.W. Theoretical elastic behavior for hexagonal boron nitride. Phys. Rev. B. 64:1976;656-662.
38. Lynch R.W., Drickamer H.G. Effect of high pressure on the lattice parameters of diamond, graphite, and hexagonal boron nitride. J. Chem. Phys. 44:1966;181-184.
39. Ramani R., Mani K.K., Singh R.P. Long optical vibrations and elastic constants of hexagonal boron nitride. Phys. Status Solidi B. 86:1978;759-763.
40. Ueno M., Hasegawa K., Oshima R., Onodera A., Shimomura O., Takemura K., Nakae H., Matsuda T., Hirai T. Room-temperature transition of rhombohedral-type boron nitride under high static pressure. Phys. Rev. B. 45:1992;10226-10230.
41. Liu J., Vohra Y.K., Tarvin J.T., Vagarali S.S. Cubic-to-rhombohedral transformation in boron nitride induced by laser heating: in situ Raman-spectroscopy studies. Phys. Rev. B. 51:1995;8591-8594.
42. Wentorf R.H. Jr. Cubic form of boron nitride. J. Chem. Phys. 26:1957;956.
43. Huber K.P., Herzberg G. Molecular Spectra and Molecular Structure, IV, Constants of Diatomic Molecules. 1979;Van Nostrand, Princeton, NJ.
44. 2O→SiN+NO reaction. Chem. Phys. Lett. 202:1993;452-458.
45. Bauschlicher C.W. Jr., Partridge H. The electronic excited states of BN. Chem. Phys. Lett. 257:1996;601-608.
46. Lorenz M., Agreiter J., Smith A.M., Bondybey V.E. Electronic structure of diatomic boron nitride. J. Chem. Phys. 104:1996;3143-3147.
47. + system of BN. J. Mol. Spectrosc. 180:1996;414-422.
48. C.E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (US) Circ. No. 467, US GPO, 1958.
49. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. 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 B.1. Gaussian Inc., Pittsburgh, 1994.
50. Ahlrichs R., Bär M., Häser M., Horn H., Kölmel C. Electronic structure calculations on workstation computers: the program system TURBOMOLE. Chem. Phys. Lett. 162:1989;165.
51. Häser M., Ahlrichs R. Improvements on the direct SCF method. J. Comput. Chem. 10:1989;104.
52. Parr R.G., Yang W. Density Functional Theory of Atoms and Molecules. 1994;Oxford University Press, Oxford, UK.
53. Slater J.C. simplification of the Hartree-Fock method. Phys. Rev. 81:1951;385-390.
54. Vosko S.J., Wilk L., Nusair M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 58:1980;1200.
55. M. Gastreich, Quantenchemische Untersuchungen an Strukturelementen Si/B/N-haltiger Keramiken, 1996. Diploma thesis, Bonn University. Available through: http://www.thch.uni-bonn.de/tc/.
56. Mühlhäuser M., Gastreich M., Marian C.M., Jüngermann H., Jansen M. Structural properties of [(trichlorosilyl)amino]dichloroborane. J. Phys. Chem. 100:1996;16551.
57. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98:1993;5648.
58. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B. 37:1988;785.
59. Hertwig R.H., Koch W. On the parameterization of the local correlation functional. What is Becke-3-LYP? Chem. Phys. Lett. 268:1997;345-351.
60. Basis sets available through: ftp://ftp.chemie.uni-karlsruhe.de/pub/basen.
61. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.5. Gaussian Inc., Pittsburgh, 1998.
62. Gastreich M., Marian C., Jüngermann H., Jansen M. Molecular precursors to ceramics II: [(trichlorosilyl)dichloroboryl]ethane: synthesis and characterization by means of experiment and theory. Eur. J. Inorg. Chem. 1999;75-81.
63. Pulay P., Fogarasi G., Pang F., Boggs J.E. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives. J. Am. Chem. Soc. 101:1979;2550.
64. Pulay P., Fogarasi G., Boggs J.E., Vargha A. Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical SQM force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene. J. Am. Chem. Soc. 105:1983;7037.
65. Wesemann L., Englert U. Das erste closo-Monosilaboran. Angew. Chem. 108:1996;586-587.
66. Pillot J.-P., Birot M., Bonnefon E., Dunoguès J., Rayez J.-C., Liotard D., Desvergne L.-P. First evidence of visible-range absorbing Si-B chromophores. Chem. Commun. 16:1997;1535-1536.
67. Wesemann L., Ramjoie Y., Ganter B., Wrackmeyer B. Der erste Übergangsmetallkomplex eines Silaborans. Angew. Chem. 109:1997;902-903.
68. Palafox M.A. Structures and Spectral Characteristics of silylborane, silylaluminium hydride, silylphosphine and silyl mercaptan. Spectrosc. Lett. 30:1997;379-402.
69. M.W. Chase, J.L. Curnutt, J.R. Downy, R.A. McDonald, A.N. Syverrud, E.A. Valenzuela, JANAF Thermochemical Tables, vol. 11 3, J. Phys. Chem. Ref. Data, 1982.
70. -. J. Phys. Chem. 90:1989;795-806.
71. Meller A., Hoppe H., Albers T. 1,3-Bis[bis(dimethylamino)]-N-methyldiborylamine. Acta Cryst. B. 53:1997;1951-1952.
72. 3. Acta Chem. Scand. A. 35:1981;729-731.
73. 3N. J. Am. Chem. Soc. 77:1995;6491-6492.
74. Beagley B., Conrad A.R. New electron-diffraction study of the molecular dimensions and planarity of trisilylamine. Trans. Faraday Soc. 66:1970;2740-2744.
75. Mitzel N.W., Riede J., Schier A., Schmidbaur H. Tris(p-tolylsilyl)amine. Acta Crystallogr. B. 51:1995;756-758.
76. Wraage K., Künzel A., Noltemeyer M., Schmidt H.-G., Roesky H.W. Synthese und Strukturen von Tri- und Tertraaminosilanen. Angew. Chem. 107:1995;2954-2956.
77. 3 skeleton. J. Raman Spectrosc. 2:1974;93-100.
78. Worley S.D., Livant P., McKee M.L. Photoelectron spectroscopic and theoretical study of tris(trimethylsilyl)amine and related silylamines. Real and hypothetical planar tertiary amines. Inorg. Chem. 22:1983;895-901.
79. Barrow M.J., Ebsworth E.A.V. Crystal and molecular structure of trisilylamine at 115 K. J. Chem. Soc. Dalton Trans. 1984;563-565.
80. Albert K., Rösch N. Density functional study on amino-substituted methane and silane. Chem. Ber. 130:1997;1745-1749.
81. π bonding, and stereoelectronic interaction. J. Am. Chem. Soc. 121:1999;5737-5742.
82. Bürger H. Anomalien in der Strukturchemie des Siliciums. Angew. Chem. 85:1973;519-550.
83. Budzelaar P.H.M., Schleyer P.v.R. Azadiboridine and diazaboridine: aromatic and antiaromatic three-membered-ring prototypes. J. Am. Chem. Soc. 108:1986;3967-3970.
84. 4). Chem. Phys. Lett. 198:1992;253-258.
85. 2. J. Am. Chem. Soc. 104:1982;3822-3827.
86. Skancke A. On the question of Y-aromaticity for trimethylenemethane dianion and its counterionic stabilized form, triaminoammonia dication, and mixed boron/nitrogen analogues. J. Phys. Chem. 98:1994;5234-5239.
87. n, n=1,2,3, studied by electron diffraction. Acta Chem. Scand. A. 35:1981;341-357.
88. Gaines D.F., Schaeffer R. Studies of boron-nitrogen compounds. VIII. Nuclear magnetic resonance studies of some μ-aminodiboranes and amine boranes. J. Am. Chem. Soc. 86:1964;1505-1507.
89. Schmid G., Boese R., Bläser D. Die Kristall- und Molekülstruktur von Tris(dimethylamino)boran. Z. Naturforsch. Teil B. 37:1982;1230-1233.
90. Coffer J.L., Petersen J.D., Bennett D.W. An ab initio study of di-coordinate aluminum cations and comparison with their boron analogs. J. Mol. Struct. (Theochem). 122:1985;115-121.
91. Andersch H., Jansen M. Structure of tetrakis(methylamino)silane. Acta Crystallogr. B. 46:1990;1985-1986.
92. Boese P.S.R., Maulitz A.H. Solid-state borazine: does it deserve to be entitled inorganic benzene? Chem. Ber. 127:1994;1887.
93. 15N-NMR chemical shift in α-boron nitride based on an analysis of connectivities. J. Comput. Chem. 19:1998;716-725.
94. M. Gastreich, C.M. Marian. to be published.
95. Solozhenko V.L., Will G., Elf F. Isothermal compression of hexagonal graphite-like boron-nitride up to 12 GPa. Solid State Commun. 96:1995;1-3.
96. Huepen H., Will G., Elf F., Solozhenko V.L. Isothermal compression of rhombohedral boron-nitride up to 14 GPa. Solid State Commun. 96:1995;1-3.
97. P. Kroll, R. Hoffmann, Private Communication, 1999.
98. Ching W.Y., Yong-Nian X., Gale J.D., Rühle M. Ab-initio total energy calculation of α- and β-phases of silicon nitride and the derivation of effective pair potentials with application to lattice dynamics. J. Am. Ceram. Soc. 81:1998;3189-3196.
99. Hardie D., Jack H. Crystal structures of silicon nitride. Nature. 180:1957;332-333.