Large entropy change derived from orbitally assisted three-centered two-electron sigma bond formation in metallic Li0.33VS2

Article

关键词: DENSITY-FUNCTIONAL THEORY;    SINGLE-CRYSTALS;    3-DIMENSIONAL VISUALIZATION;    ELECTRICAL-PROPERTIES;    INSULATOR-TRANSITION;    ENERGY-STORAGE;    J-PARC;    X-RAY;    DICHALCOGENIDES;    DITELLURIDE;   

DOI  :  10.1103/PhysRevB.98.081104

来源: SCIE

【 摘 要 】

We discuss herein the emergence of a large entropy change in metallic Li0.33VS2 derived from orbitally assisted loose sigma bond formation. Comprehensive structural studies based on synchrotron x-ray and neutron diffraction analyses clarify the fabrication of ribbon chains at 375 K, consisting of multiple three-centered two-electron sigma bonds based on the viewpoint of local chemical bonding. Although the metallic conductivity persists down to the lowest temperature measured, an exceptionally large entropy change as ametal, as much as Delta S = 6.6 J mol(-1) K-1, appears at the transition. The emergence of a large entropy change in ametallic statemay possibly lead to different functional materials, such as a heat-storage material with a rapid thermal response.

【 授权许可】

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