@article {1428,
	title = {Electronic and vibrational properties of gamma-AlH(3)},
	journal = {Physical Review B},
	volume = {77},
	number = {1},
	year = {2008},
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},
	month = {Jan},
	pages = {8},
	type = {Article},
	abstract = {<p>Aluminum hydride (alane) AlH(3) is an important material in hydrogen storage applications. It is known that AlH(3) exists in multiply forms of polymorphs, where alpha-AlH(3) is found to be the most stable with a hexagonal structure. Recent experimental studies on gamma-AlH(3) reported an orthorhombic structure with a unique double-bridge bond between certain Al and H atoms. This was not found in alpha-AlH(3) or other polymorphs. Using density functional theory, we have investigated the energetics, and the structural, electronic, and phonon vibrational properties for the newly reported gamma-AlH(3) structure. The current calculation concludes that gamma-AlH(3) is less stable than alpha-AlH(3) by 1.2 KJ/mol, with the zero-point energy included. Interesting binding features associated with the unique geometry of gamma-AlH(3) are discussed from the calculated electronic properties and phonon vibrational modes. The binding of H-s with higher energy Al-p,d orbitals is enhanced within the double-bridge arrangement, giving rise to a higher electronic energy for the system. Distinguishable new features in the vibrational spectrum of gamma-AlH(3) were attributed to the double-bridge and hexagonal-ring structures.</p>
},
	keywords = {ALH3, ALPHA-ALUMINUM HYDRIDE, crystal-structure, hydrogen, PHOTOLYTIC DECOMPOSITION, POLYMORPHS, POWDER, THERMAL-DECOMPOSITION, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000252862200017},
	author = {Wang, Y. and Yan, J. A. and Chou, M. Y.}
}
