Ab-initio calculations of Raman, IR-active vibrational modes in isotopically modified B{sub 12} icosahedral clusters
- Department of Electrical and Information Engineering, Kinki University Technical College, 2800 Arima, Kumano-shi, 519-4395 Mie (Japan)
- Department of Quantum Engineering and Systems Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113-8656 Tokyo (Japan)
Computational calculations of Becke's three-parameter hybrid method using the LYP correlation functional (B3LYP) have been performed on (B{sub 12}H{sub 12}){sup 2-} dodecaborane anions with different boron isotopic compositions. This was done in order to investigate isotopic dependence of vibrational spectral properties of B{sub 12} icosahedra, and for comparison of the optical vibrational properties of the icosahedral molecule with the characteristics of inter- or intra-icosahedral optical phonon vibrational modes in boron-rich crystals. - Graphical abstract: Calculated Raman spectra of the {l_brace}({sup 10}B{sub 6} {sup 11}B{sub 6})(H{sub 6}T{sub 6}){r_brace}{sup 2} anion (f)-(g) with same isotope ratio. Tritium, T atoms were arranged in the {sup 10}B atoms with a rhombohedral arrangement (f) and an equatorial (g)
- OSTI ID:
- 20905459
- Journal Information:
- Journal of Solid State Chemistry, Vol. 179, Issue 9; Conference: 15. international symposium on boron, borides and related compounds, Hamburg (Germany), 21-26 Aug 2005; Other Information: DOI: 10.1016/j.jssc.2006.05.044; PII: S0022-4596(06)00305-7; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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