title: Metallopyrrole-capped carbon nanocones.
abstract: We design nickel-doped and nitrogen-doped carbon nanocones with various amounts of buckling that feature square-planar, (approximate) tetrahedral, and octahedral coordination. The optimized geometries and electronic structures of these novel metallocarbon complexes are calculated by using the B3LYP (Gaussian03) and GGA-BLYP (ADF) exchange-correlation functionals. We analyze buckling and stability of the nanocones, and discuss their potential for additional functionalization at the metallic site.
authors.affiliation: Department of Chemistry, University of Illinois at Chicago, Chicago, Illinois 60607, USA.
authors.forename: Stanislav R
authors.initials: SR
authors.lastname: Stoyanov
authors.forename: Petr
authors.initials: P
authors.lastname: Kral