Bachhuber, F. and Rothballer, J. and Pielnhofer, F. and Weihrich, R. (2011) First principles calculations on structure, bonding, and vibrational frequencies of SiP2. JOURNAL OF CHEMICAL PHYSICS, 135 (12): 124508. ISSN 0021-9606,
Full text not available from this repository. (Request a copy)Abstract
Pyrite type SiP2 is reinvestigated by first principles calculations on various levels of functionals including local density approximation, generalized gradient approximation, Becke-Lee-Yang-Parr hybrid functional, and the Hartree-Fock method. SiP2 is seen as a model compound with molecular [P-P] entities and [SiP6] octahedra. Structure and bonding are addressed by electronic structure calculations. Special attention is spent on P-P and Si-P bonds in terms of bond lengths and respective stretching modes from simulated Raman spectra. The electronic structure is analyzed in both direct and momentum space by the electron localization function and site projected density of states. The main goals of this work are to understand the nature of chemical bonding in SiP2 and to compare and contrast the different methods of calculation. (C) 2011 American Institute of Physics. [doi:10.1063/1.3633951]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PYRITE STRUCTURE; CRYSTAL-STRUCTURE; ELECTRON-DENSITY; PHOSPHORUS; POLYPHOSPHIDES; APPROXIMATION; TEMPERATURE; MOLECULES; CHEMISTRY; PRESSURE; |
| 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: | 29 May 2020 11:39 |
| Last Modified: | 29 May 2020 11:39 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20158 |
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