Usvyat, Denis and Yin, Congling and Waelz, Gero and Muehle, Claus and Schuetz, Martin and Jansen, Martin (2012) Phase transition in GeF2 driven by change of type of intermolecular interaction. PHYSICAL REVIEW B, 86 (5): 054102. ISSN 2469-9950, 2469-9969
Full text not available from this repository. (Request a copy)Abstract
A first-order phase transition from the low-temperature P2(1)2(1)2(1) (alpha) phase to the high-temperature Pnma (beta) phase of the GeF2 crystal is studied experimentally and theoretically. GeF2 consists of covalently bonded chains, which arrange to the three-dimensional crystal due to noncovalent intermolecular forces. In addition to relatively strong electrostatic and van der Waals interactions, the alpha phase features anisotropic "electrostatic bonds" (reminiscent of hydrogen bonds). During the phase transition these electrostatic bonds melt, which causes expansion of the lattice, driven by excess exchange repulsion, until compensated by the remaining interchain interactions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ADAPTED PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; CONSISTENT BASIS-SETS; KOHN-SHAM ORBITALS; ELECTRON CORRELATION; PSEUDOPOTENTIALS; PROGRAM; CRYSCOR; DNA; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 11 May 2020 08:16 |
| Last Modified: | 11 May 2020 08:16 |
| URI: | https://pred.uni-regensburg.de/id/eprint/18392 |
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