Meier, M. and Weihrich, R. (2008) Ab initio simulation of the fundamental vibrational frequencies of selected pyrite-type pnictides. CHEMICAL PHYSICS LETTERS, 461 (1-3). pp. 38-41. ISSN 0009-2614, 1873-4448
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DFT calculations on pyrite-type SiP2, PtN2, PtP2 and PtAs2 have been performed using the CRYSTAL06 code for the simulation of fundamental vibrational frequencies in periodic systems. The obtained spectra of SiP2, PtP2 and PtAs2 are in very good agreement with available Raman and IR studies. The vibrational spectra of the novel PtN2 is calculated including Raman and IR data. The results are discussed with respect to the dumbbell structural units and related compounds. (C) 2008 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | GENERALIZED GRADIENT APPROXIMATION; RAMAN-SPECTRA; PLATINUM; EXCHANGE; SOLIDS; PARAMETERS; MOLECULES; NITRIDE; SILICON; MODEL; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 26 Oct 2020 13:57 |
| Last Modified: | 26 Oct 2020 13:57 |
| URI: | https://pred.uni-regensburg.de/id/eprint/30484 |
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