Publications [#235073] of Weitao Yang

Journal Articles

1. Pan, W; Yang, W, Structure and stability of molybdenum carbide clusters (moc4)n(n = 1to4) and their anions, Phys. Rev. B., vol. 51 no. 11 (1995), pp. 7224-7230, American Physical Society (APS), ISSN 0163-1829 [doi]
   (last updated on 2026/01/16)

   Abstract:
   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.