First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl

被引：5

作者：

Matar, Samir F. ^{[1
]}

Al Alam, Adel F. ^{[2
]}

Nakhl, Michel ^{[3
]}

Poettgen, Rainer ^{[4
]}

Chevalier, Bernard ^{[1
]}

Ouaini, Naim ^{[2
]}

机构：

[1] Univ Bordeaux, CNRS, ICMCB, F-33600 Pessac, France

[2] Univ St Esprit Kaslik USEK, Fac Sci, URA GREVE USEK UL CNRS, Jounieh, Lebanon

[3] Univ Libanaise, Dept Chim, Fac Sci 2, LCPM, Fanar, Lebanon

[4] Univ Munster, Inst Anorgan & Analyt Chem, D-48149 Munster, Germany

来源：

SOLID STATE SCIENCES | 2011年 / 13卷 / 09期

关键词：

Hydrogen; Intermetallics; DFT; Chemical bonding; Electronic structures; Bader; AUGMENTED-WAVE METHOD; AB-INITIO; MAGNETISM; BEHAVIOR; VALENCE; ENERGY;

D O I：

10.1016/j.solidstatesciences.2011.06.021

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Hydrogenation of CeIrAl, leading to CeIrAlH2, induces both changes of the crystal and electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen leads to its coordination within Ce3Ir tetrahedra and allows reproducing and interpreting the experimental findings of a Ce valence change from intermediate to trivalent in CeIrAlH2 through the bonding of hydrogen with Ce and Ir. From Bader analysis of the charge density, hydrogen carries a charge of -0.39 and is found from energy differences to be weakly and covalently bonded in the intermetallic substructure. The results allow assessing the reversibility of hydrogen absorption/desorption in CeIrAl. (C) 2011 Elsevier Masson SAS. All rights reserved.

引用

页码：1704 / 1708

页数：5

共 29 条

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