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Specific electronic properties of metallic molecules MX, correlated to piezoelectric properties of solids MX

Abstract : Highly correlated ab initio approaches are used here to show that, already at the molecular level, all the diatomic MX Compounds, involving a di- or trivalent metal and parents of the systems presenting piezoelectric effect in the solid phase. exhibit with their eight valence electrons, electronic characteristics which can be considered as precursors of the piezoelectric effect. Piezoelectric effects are generally observed in ionic semiconductor materials involving a metal of Group IIa, II or III, and a non-metal of Group V or VI: typical examples are ZnO and AlN. The diatomic MX systems investigated in the present paper (ZnO, ZnS, CdO, CdS, HgO, HgS, BeO, BeS, MgO, MgS, BN, AlN and AlP) possess two low lying, very close electronic states, a (1)Sigma(+) and a (3)Pi states or a (3)Pi and a (3)Sigma(-) states, with different electric properties and just slightly different equilibrium geometry. Consequently, the ground state of the molecule changes abruptly with a small modification of the geometry, and this results in a large change of the charge distribution. (C) 2008 Elsevier B.V. All rights reserved.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00725915
Contributor : Marie Guitou <>
Submitted on : Tuesday, August 28, 2012 - 12:02:02 PM
Last modification on : Thursday, March 19, 2020 - 11:52:03 AM

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Gilberte Chambaud, Marie Guitou, S. Hayashi. Specific electronic properties of metallic molecules MX, correlated to piezoelectric properties of solids MX. Chemical Physics, Elsevier, 2008, 352 (1-3), pp.147-156. ⟨10.1016/j.chemphys.2008.06.002⟩. ⟨hal-00725915⟩

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