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Volumn 74, Issue 19, 2006, Pages

Role of charge in destabilizing AlH4 and BH4 complex anions for hydrogen storage applications: Ab initio density functional calculations

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EID: 33750921439     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.193405     Document Type: Article
Times cited : (50)

References (33)
  • 1
    • 0035498849 scopus 로고    scopus 로고
    • NATUAS 0028-0836 10.1038/35102126
    • L. Schlapbach and A. Zuttel, Nature (London) NATUAS 0028-0836 10.1038/35102126 414, 23 (2001).
    • (2001) Nature (London) , vol.414 , pp. 23
    • Schlapbach, L.1    Zuttel, A.2
  • 4
    • 84856131878 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.71.024118
    • E. H. Majzoub, K. F. McCarty, and V. Ozolins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.024118 71, 024118 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 024118
    • Majzoub, E.H.1    McCarty, K.F.2    Ozolins, V.3
  • 6
    • 0031131078 scopus 로고    scopus 로고
    • JALCEU 0925-8388 10.1016/S0925-8388(96)03049-6
    • B. Bogdanovic and M. Schwickardi, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(96)03049-6 253, 1 (1997).
    • (1997) J. Alloys Compd. , vol.253 , pp. 1
    • Bogdanovic, B.1    Schwickardi, M.2
  • 8
    • 9644268273 scopus 로고    scopus 로고
    • JALCEU 0925-8388 10.1016/j.jallcom.2004.05.004
    • W. F. Luo and K. Gross, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2004.05.004 385, 224 (2004).
    • (2004) J. Alloys Compd. , vol.385 , pp. 224
    • Luo, W.F.1    Gross, K.2
  • 10
    • 15744394176 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.71.054103
    • O. M. Lovvik and S. M. Opalka, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.054103 71, 054103 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 054103
    • Lovvik, O.M.1    Opalka, S.M.2
  • 17
    • 4243553426 scopus 로고    scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1998).
    • (1998) Phys. Rev. a , vol.38 , pp. 3098
    • Becke, A.D.1
  • 18
    • 0345491105 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.37.785
    • C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 19
    • 0009485123 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.477923
    • G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477923 110, 2810 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 2810
    • Martyna, G.J.1    Tuckerman, M.E.2
  • 20
    • 33750911939 scopus 로고    scopus 로고
    • CPMD V3.9 Copyright IBM Corp 1990-2004, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001.
    • CPMD V3.9 Copyright IBM Corp 1990-2004, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001.
  • 21
    • 29644442259 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.72.165101
    • C. M. Araujo, S. Li, R. Ahuja, and P. Jena, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.165101 72, 165101 (2005).
    • (2005) Phys. Rev. B , vol.72 , pp. 165101
    • Araujo, C.M.1    Li, S.2    Ahuja, R.3    Jena, P.4
  • 23
    • 33750902107 scopus 로고    scopus 로고
    • http://www.webelements.com/webelements/
  • 24
    • 0030190741 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
    • G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmuller, J.2
  • 25
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 26
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 27
    • 25744460922 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
    • P. E. Blochl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.17953 50, 17953 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blochl, P.E.1
  • 28
    • 0011236321 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 30
    • 33750901381 scopus 로고    scopus 로고
    • EPAPS Document No. E-PRBMDO-74-034643 for a movie showing the geometry relaxation of the NaAlH4(001) surface with two neutral Na vacancies. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage
    • See EPAPS Document No. E-PRBMDO-74-034643 for a movie showing the geometry relaxation of the NaAlH4(001) surface with two neutral Na vacancies. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps. html).
  • 33
    • 7244257302 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp048829d
    • Q. F. Ge, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp048829d 108, 8682 (2004).
    • (2004) J. Phys. Chem. a , vol.108 , pp. 8682
    • Ge, Q.F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.