Density-functional Calculations of the Structure and Stability of C240

Physical Review B: Condensed Matter and Materials Physics vol. 49  p. 8526-8528  DOI: 10.1103/PhysRevB.49.8526  Published: 1994-03-01 


Jian P. Lu, Weitao Yang, Darrin M. York [ ]

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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.