Ab initio calculations on the structure and vibrational properties of some phosphorus-selenium molecules: applications to zero-dimensional glasses
- 4 September 1989
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 1 (35) , 6039-6048
- https://doi.org/10.1088/0953-8984/1/35/004
Abstract
The authors use local density functional theory to calculate the structure and vibrational properties of small molecules containing phosphorus and selenium atoms in varying concentrations in an attempt to shed light on the composition of zero-dimensional P-Se glasses. They examine the structure and modes of P4Sen n=0, 1, 2, 3, 4, 5, 6, 10, P8Se8 and P10Se6. Their results enable them to exclude some molecules from being present. For the Se-rich glasses they find that the singly bonded molecules P4Sen, n=3, 4, 5, 6 are stable and are likely to be present. For the P-rich glasses P4Se3, P4Se2 and possibly P10Se6 are present.Keywords
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