Publications [#235123] of Weitao Yang

Journal Articles
  1. York, D; Lu, JP; Yang, W, Density-functional calculations of the structure and stability of C240, Physical Review. B, Condensed Matter, vol. 49 no. 12 (1994), pp. 8526-8528 [doi] .

    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.