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First Principles Investigation of the Stability and the Chemical Behavior of Hydrogen in ThCoH4

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First Principles Investigation of the Stability and the Chemical Behavior of Hydrogen in ThCoH

4

Samir F. Matar

CNRS, Universit´e de Bordeaux, ICMCB, 87 avenue du Docteur Albert Schweitzer, F-33608 Pessac, France

Reprint requests to Samir F. Matar. E-mail: matar@icmcb-bordeaux.cnrs.fr Z. Naturforsch.2011,66b,269 – 274; received December 3, 2010

We address the changes in the electronic structure brought by the insertion of hydrogen into ThCo leading to the experimentally observed ThCoH4. Full geometry optimization positions the hydrogen in three sites stabilized in the expanded intermetallic matrix. From a Bader charge analysis, hydrogen is found to be in a narrow iono-covalent (∼ −0.6) to covalent (∼ −0.3) bonding which should enable site-selective desorption. The overall chemical picture shows a positively charged Thδ+ with the negative charge redistributed over a complex anion{CoH4}δ−withδ1.8. Nevertheless this charge transfer remains far from the one in the more ionic hydridocobaltate anion CoH54in Mg2CoH5, due to the largely electropositive character of Mg.

Key words:ThCo Intermetallic, DFT, CrB Type, Hydrides, Bader Charge, Chemical Bonding

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