Lithium Insertion in Disordered Carbon-Hydrogen Alloys: Intercalation vs Covalent Binding

Chemistry of Materials

Volumn 8, Issue 7, 1996, Pages 1519-1526

  Papanek, P ^a   Radosavljevic M ^a,b   Fischer, J E ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b BATES COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001366505     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm960100x     Document Type: Article

References (30)

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24. Here we used one-electron orbitals expanded in Gaussian primitives (Dunlap, B. I.; Connoly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280), and Becke's exchange (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and Perdew's correlation functional (Perdew, J. P. Phys. Rev. B 1986, 33, 8822). The orbital bases for C, H, and Li were at least of double-ξ plus polarization quality and were optimized specifically for use in LSDA calculations (Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560).
25. Here we used one-electron orbitals expanded in Gaussian primitives (Dunlap, B. I.; Connoly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280), and Becke's exchange (Becke, A. D. Phys. Rev. A 1988, 38, 3098) and Perdew's correlation functional (Perdew, J. P. Phys. Rev. B 1986, 33, 8822). The orbital bases for C, H, and Li were at least of double-ξ plus polarization quality and were optimized specifically for use in LSDA calculations (Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560).
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