Publications [#235073] of Weitao Yang

Journal Articles
  1. Wei, P; Yang, W, Structure and stability of molybdenum carbide clusters (MoC4)n (n=1 to 4) and their anions, Physical Review. B, Condensed Matter, vol. 51 no. 11 (1995), pp. 7224-7230 [doi] .

    We study the structure and stability of recently discovered molybdenum carbide clusters (MoC4)n and (MoC4)n- (n=1 to 4) using local-density-functional calculations. Our results suggest that small clusters are planar and larger ones have three-dimensional structures. The carbon atoms in the clusters have the tendency to form a chain or ring structure similar to that in small all-carbon clusters. The molybdenum carbide clusters are stable with binding energies per atom comparable to those of the metallo-carbohedrene and fullerene clusters. The electron affinities and fragmentation pathways of these clusters have also been determined and compared with available experimental data. © 1995 The American Physical Society.