Ldf Calculations of Point Defects in Graphites and Fullerenes
نویسندگان
چکیده
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 properties are spin dependent making parametrised potentials and simpli ed tight binding schemes inappro
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