Ldf Calculations of Point Defects in Graphites and Fullerenes

Abstract

Using a spin density functional code AIMPRO we have examined the properties of interstitials and adatoms on graphite modelled as one two or three layers of a polyaromatic hydrocarbon C H and on a number of fullerenes We report the structure bonding and en ergetics of these defects and give an account of their mobilities Their formation energies are high and… (More)

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