<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wang, Y.</style></author><author><style face="normal" font="default" size="100%">Yan, J. A.</style></author><author><style face="normal" font="default" size="100%">Chou, M. Y.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electronic and vibrational properties of gamma-AlH(3)</style></title><secondary-title><style face="normal" font="default" size="100%">Physical Review B</style></secondary-title><alt-title><style face="normal" font="default" size="100%">Phys. Rev. B</style></alt-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ALH3</style></keyword><keyword><style  face="normal" font="default" size="100%">ALPHA-ALUMINUM HYDRIDE</style></keyword><keyword><style  face="normal" font="default" size="100%">crystal-structure</style></keyword><keyword><style  face="normal" font="default" size="100%">hydrogen</style></keyword><keyword><style  face="normal" font="default" size="100%">PHOTOLYTIC DECOMPOSITION</style></keyword><keyword><style  face="normal" font="default" size="100%">POLYMORPHS</style></keyword><keyword><style  face="normal" font="default" size="100%">POWDER</style></keyword><keyword><style  face="normal" font="default" size="100%">THERMAL-DECOMPOSITION</style></keyword><keyword><style  face="normal" font="default" size="100%">TOTAL-ENERGY CALCULATIONS</style></keyword><keyword><style  face="normal" font="default" size="100%">WAVE BASIS-SET</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Jan</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000252862200017</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">1</style></number><volume><style face="normal" font="default" size="100%">77</style></volume><pages><style face="normal" font="default" size="100%">8</style></pages><isbn><style face="normal" font="default" size="100%">1098-0121</style></isbn><language><style face="normal" font="default" size="100%">English</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><accession-num><style face="normal" font="default" size="100%">WOS:000252862200017</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 258ISTimes Cited: 9Cited Reference Count: 25Cited References:      Brinks HW, 2007, J ALLOY COMPD, V441, P364, DOI 10.1016/j.jallcom.2006.09.139     Yartys VA, 2007, INORG CHEM, V46, P1051, DOI 10.1021/ic0617487     van Setten MJ, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.035204     Graetz J, 2006, J ALLOY COMPD, V424, P262, DOI 10.1016/j.jallcom.2005.11.086     Graetz J, 2005, J PHYS CHEM B, V109, P22181, DOI 10.1021/jp0546960     Ke XZ, 2005, PHYS REV B, V71, DOI 10.1103/PhysRevB.71.184107     SANDROCK G, 2005, J APPL PHYS A, V80, P687     Wolverton C, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.144109     Baroni S, 2001, REV MOD PHYS, V73, P515, DOI 10.1103/RevModPhys.73.515     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.41.7892     BARANOWSKI B, 1983, Z PHYS CHEM NEUE FOL, V135, P27     HERLEY PJ, 1981, J PHYS CHEM-US, V85, P1887, DOI 10.1021/j150613a022     HERLEY PJ, 1981, J PHYS CHEM-US, V85, P1874, DOI 10.1021/j150613a020     HERLEY PJ, 1981, J PHYS CHEM-US, V85, P1882, DOI 10.1021/j150613a021     HERLEY PJ, 1980, J SOLID STATE CHEM, V35, P391, DOI 10.1016/0022-4596(80)90537-X     HERLEY PJ, 1978, J PHYS CHEM SOLIDS, V39, P1013, DOI 10.1016/0022-3697(78)90119-1     BROWER FM, 1976, J AM CHEM SOC, V98, P2450, DOI 10.1021/ja00425a011     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     TURLEY JW, 1969, INORG CHEM, V8, P18, DOI 10.1021/ic50071a005     SINKE GC, 1967, J CHEM PHYS, V47, P2759, DOI 10.1063/1.1712294     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864Wang, Yan Yan, Jia-An Chou, M. Y.AMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">[Wang, Y|Yan, JA|Chou, MY] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Wang, Y (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record></records></xml>