@article {1412,
	title = {First-principles study of NaAlH(4) and Na(3)AlH(6) complex hydrides},
	journal = {Physical Review B},
	volume = {70},
	number = {16},
	year = {2004},
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},
	month = {Oct},
	pages = {7},
	type = {Article},
	abstract = {<p>We present a first-principles investigation of the structural properties, electronic structure, and the chemical stability of the complex hydrides NaAlH(4) and Na(3)AlH(6). The calculations are performed within the density functional framework employing norm conserving pseudopotentials. The structural properties of both hydrides compare well with experimental data. A detailed study of the electronic structure and the charge-density redistribution reveal the features of an ionic covalent bonding between Al and H in the (AlH(4))(-) and (AlH(6))(-3) anionic complexes embedded in the matrix of Na(+) cations. The orbital hybridization and the characteristics of bonding orbitals within the complexes are identified. The calculated reaction energies of these complex hydrides are in good agreement with the experimentally determined values.</p>
},
	keywords = {1ST, ALUMINUM HYDRIDES, ELECTRON-GAS, ENERGIES, HYDROGEN-STORAGE MATERIALS, PRINCIPLES, PSEUDOPOTENTIALS},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000224856000030},
	author = {Peles, A. and Alford, J. A. and Ma, Z. and Yang, L. and Chou, M. Y.}
}
