@article {1450,
	title = {Theoretical study of the vibrational properties of NaAlH(4) with AlH(3) vacancies},
	journal = {Faraday Discussions},
	volume = {151},
	year = {2011},
	note = {<p>ISI Document Delivery No.: 802NDTimes Cited: 1Cited Reference Count: 22Cited References:      Ivancic TM, 2010, J PHYS CHEM LETT, V1, P2412     Sakaki K, 2010, J PHYS CHEM C, V114, P6869     Wood BC, 2010, PHYS REV LETT, V104     Wilson-Short GB, 2009, PHYS REV B, V80     Giannozzi P, 2009, J PHYS-CONDENS MAT, V21     Gunaydin H, 2008, P NATL ACAD SCI USA, V105, P3673, DOI 10.1073/pnas.0709224105     Kadono R, 2008, PHYS REV LETT, V100     JENSEN C, 2008, ALANATES HYDROGEN ST, P381     Peles A, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.214101     Yukawa H, 2007, J ALLOY COMPD, V446, P242, DOI 10.1016/j.jallcom.2007.02.071     Peles A, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.184302     Lovvik OM, 2006, APPL PHYS LETT, V88     Lovvik OM, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.054103     Palumbo O, 2005, J PHYS CHEM B, V109, P1168, DOI 10.1021/jp0460893     Ke XZ, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024117     Majzoub EH, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.024118     Bogdanovic B, 2000, J ALLOY COMPD, V302, P36, DOI 10.1016/S0925-8388(99)00663-5     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169     Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0     PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892Zhang, Feng Wang, Yan Chou, M. Y.U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering[DE-FG02-05ER46229]; Office of Science of the U.S. Department of Energy[DE-AC02-05CH11231]This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-05ER46229. This research uses resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy Under Contract No. DE-AC02-05CH11231.ROYAL SOC CHEMISTRYCAMBRIDGE</p>
},
	pages = {243-251},
	type = {Article},
	abstract = {<p>It has been suggested that the diffusion of AlH(3) vacancies plays an essential role in the decomposition of NaAlH(4), a prototypical material for hydrogen storage. We find from first-principles calculations that the AlH(3) vacancy induces several isolated vibrational modes that are highly localized in the vacancy region with frequencies within the phonon gaps of pure NaAlH(4) in both the a and g phases. Thus, the proposed existence of AlH(3) vacancies in the dehydrogenation reaction of NaAlH(4) can be possibly confirmed with the experimental detection of these unique vibrational modes associated with the AlH(3) vacancy.</p>
},
	keywords = {ALUMINUM HYDRIDES, DEHYDROGENATION, Hydrogen storage materials, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET},
	isbn = {1364-5498},
	url = {<Go to ISI>://WOS:000293517400017},
	author = {Zhang, F. and Wang, Y. and Chou, M. Y.}
}
