Abstract:
Density-functional calculations have been performed to determine optimized geometries and energies of C240 using the divide-and-conquer method. Six initial geometries were considered, resulting in convergence to two optimized configurations. The formation energies of the optimized structures are separated by approximately 0.07 eV/carbon atom. The lower-energy structure is highly spherical in agreement with preliminary studies and experimental observations. The higher-energy structure is polyhedrally faceted. The results support the conclusion that the most stable form of large carbon clusters is that of dense spherical caged structures. © 1994 The American Physical Society.
Duke University * Arts & Sciences * Physics * Faculty * Staff * Grad * Researchers * Reload * Login
Copyright (c) 2001-2002 by Duke University Physics.