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Quantum chemical study and low-temperature calorimetry of phase transition in V4S9Br4 |
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| Authors: | SG Kozlova SP Gabuda DP Pischur A Simon |
| Institution: | a Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk 630090, Russian Federation b Boreskov Institute of Catalysis SB RAS, Novosibirsk 630090, Russian Federation c Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, 70569 Stuttgart, Germany |
| Abstract: | The phase transition in a mixed-valence tetranuclear compound V4S9Br4 was studied by DFT calculations and low-temperature high-precision calorimetry. According to DFT data, the phase transition of the low-temperature modification may be accompanied by C4v→C2v symmetry lowering and electron spin pairing. A weak exchange-correlation interaction discovered between μ4-S2− and S2− ions in V4S9Br4 may play an important part in multicentered interactions. Experimental calorimetric data show that the phase transition is a displacive phase transformation. |
| Keywords: | Tetranuclear metal cluster Phase transition Electron localization function Calorimetry |
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