Abstract
Density-functional calculations of electronic and vibrational dispersion energies for pristine graphite monolayer graphene and single-walled carbon nanotubes SWCNTs are presented. Optimized parameters for nonlocal norm-preserving pseudopotentials which replace the potential field due to core electrons are given. Comparison with observations, where available, is made. The effect of encapsulation of carbon nanotubes with an alkali-halide matrix is numerically investigated. The electronic band structure of encapsulated SWCNT is noticeably modified, as is its charge density, and hence its optical properties.
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