LOCAL-DENSITY-FUNCTIONAL STUDY OF THE FULLERENES, GRAPHENE AND GRAPHITE

Large basis set local-density-functional calculations on fullerenes, g raphene and graphite suggest that fullerene stability increases monoto nically with the number of carbon atoms (N), and is nearly linear in 1 /N. C-60 is less stable energetically than C-70 and higher fullerenes, despite the apparent preference for C-60 in nature. The heat of forma tion found here for C-60 relative to graphite is in good agreement wit h experiment, while the heat of formation for graphene relative to gra phite is overestimated by a factor of two.