2 research outputs found
Carbon clusters near the crossover to fullerene stability
The thermodynamic stability of structural isomers of ,
, and , including
fullerenes, is studied using density functional and quantum Monte Carlo
methods. The energetic ordering of the different isomers depends sensitively on
the treatment of electron correlation. Fixed-node diffusion quantum Monte Carlo
calculations predict that a isomer is the smallest stable
graphitic fragment and that the smallest stable fullerenes are the
and clusters with and
symmetry, respectively. These results support proposals that a
solid could be synthesized by cluster deposition.Comment: 4 pages, includes 4 figures. For additional graphics, online paper
and related information see http://www.tcm.phy.cam.ac.uk/~prck
On the thermodynamic properties of higher and smaller fullerites
The temperature dependences of the saturation vapor pressure of C96 and C36 fullerites and their properties along the sublimation curves are calculated using a correlation method of unsymmetrized self-consistent field that allows for strong anharmonicity of the lattice vibrations. The calculation is performed in terms of the Girifalco intermolecular potential with parameters recently determined for these fullerenes. Since experimental data on C96 and C36 fullerites are unavailable, the results of our calculations are compared with our results obtained earlier for the most commonly encountered fullerite C60. The specific features in the dependences of the properties of C96 and C36 fullerites on the number of atoms per molecule are revealed. © 2002 MAIK "Nauka/Interperiodica"