<?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%">Peles, A.</style></author><author><style face="normal" font="default" size="100%">Alford, J. A.</style></author><author><style face="normal" font="default" size="100%">Ma, Z.</style></author><author><style face="normal" font="default" size="100%">Yang, L.</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%">First-principles study of NaAlH(4) and Na(3)AlH(6) complex hydrides</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%">1ST</style></keyword><keyword><style  face="normal" font="default" size="100%">ALUMINUM HYDRIDES</style></keyword><keyword><style  face="normal" font="default" size="100%">ELECTRON-GAS</style></keyword><keyword><style  face="normal" font="default" size="100%">ENERGIES</style></keyword><keyword><style  face="normal" font="default" size="100%">HYDROGEN-STORAGE MATERIALS</style></keyword><keyword><style  face="normal" font="default" size="100%">PRINCIPLES</style></keyword><keyword><style  face="normal" font="default" size="100%">PSEUDOPOTENTIALS</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2004</style></year><pub-dates><date><style  face="normal" font="default" size="100%">Oct</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">&lt;Go to ISI&gt;://WOS:000224856000030</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">16</style></number><volume><style face="normal" font="default" size="100%">70</style></volume><pages><style face="normal" font="default" size="100%">7</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;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.&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:000224856000030</style></accession-num><notes><style face="normal" font="default" size="100%">&lt;p&gt;ISI Document Delivery No.: 867QBTimes Cited: 49Cited Reference Count: 29Cited References:      Iniguez J, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.060101     Aguayo A, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.155103     de Dompablo MEAY, 2004, J ALLOY COMPD, V364, P6     Vajeeston P, 2004, PHYS REV B, V69, DOI 10.1103/PhysRevB.69.020104     Vajeeston P, 2003, PHYS REV B, V68, DOI 10.1103/PhysRevB.68.212101     Hauback BC, 2003, J ALLOY COMPD, V358, P142, DOI 10.1016/S0925-8388(03)00136-1     Opalka SM, 2003, J ALLOY COMPD, V356, P486, DOI 10.1016/S0925-8388(03)00364-5     VAJEETSON P, 2003, APPL PHYS LETT, V82, P22557     ZUTTEL A, 2003, MATER TODAY, V6, P24, DOI 10.1016/S1369-7021(03)00922-2     Gross KJ, 2002, J ALLOY COMPD, V330, P683, DOI 10.1016/S0925-8388(01)01586-9     Schlapbach L, 2001, NATURE, V414, P353, DOI 10.1038/35104634     Jensen CM, 2001, APPL PHYS A-MATER, V72, P213, DOI 10.1007/s003390100784     Bogdanovic B, 2000, J ALLOY COMPD, V302, P36, DOI 10.1016/S0925-8388(99)00663-5     Ronnebro E, 2000, J ALLOY COMPD, V299, P101, DOI 10.1016/S0925-8388(99)00665-9     Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6     Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865     PERDEW JP, 1991, PHYS REV LETT, V66, P508, DOI 10.1103/PhysRevLett.66.508     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     HYBERTSEN MS, 1986, PHYS REV B, V34, P5390, DOI 10.1103/PhysRevB.34.5390     CHELIKOWSKY JR, 1986, PHYS REV LETT, V56, P961, DOI 10.1103/PhysRevLett.56.961     BELSKII VK, 1983, RUSS J INORG CHEM, V28, P1528     LOUIE SG, 1982, PHYS REV B, V26, P1738, DOI 10.1103/PhysRevB.26.1738     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     LAUHER JW, 1979, ACTA CRYSTALLOGR B, V35, P1454, DOI 10.1107/S0567740879006701     MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188     HEDIN L, 1965, PHYS REV, V139, pA796, DOI 10.1103/PhysRev.139.A796     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     SINGH D, UNPUBPeles, A Alford, JA Ma, Z Yang, L Chou, MYAMER PHYSICAL SOCCOLLEGE PK&lt;/p&gt;
</style></notes><auth-address><style face="normal" font="default" size="100%">Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA.Peles, A (reprint author), Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA</style></auth-address></record></records></xml>