First-principles study of NaAlH(4) and Na(3)AlH(6) complex hydrides

Citation:
Peles, A, Alford JA, Ma Z, Yang L, Chou MY.  2004.  First-principles study of NaAlH(4) and Na(3)AlH(6) complex hydrides, Oct. Physical Review B. 70:7., Number 16

Abstract:

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.

Notes:

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

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