Ab initio quantum-mechanical modeling of the (0 0 1), (over(1, ̄) 0 1) and (1 1 0) surfaces of zabuyelite (Li2CO3)

Surface Science

Volumn 601, Issue 14, 2007, Pages 3012-3019

  Bruno, Marco ^a   Prencipe, Mauro ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

Density functional; Hartree Fock; Quantum mechanical calculation; Surface formation energy; Surface structure; Zabuyelite

Indexed keywords

GEOMETRY OPTIMIZATIONS; QUANTUM MECHANICAL CALCULATION; SURFACE FORMATION ENERGY; ZABUYELITE;

DENSITY FUNCTIONAL THEORY; INTERFACIAL ENERGY; LITHIUM COMPOUNDS; MOLECULAR MODELING; QUANTUM THEORY; SURFACE RELAXATION;

SURFACE STRUCTURE;

EID: 34447276421     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2007.05.004     Document Type: Article

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