| Literature DB >> 17064098 |
Stanislav R Stoyanov1, Petr Kral.
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.Entities:
Year: 2006 PMID： 17064098 DOI： 10.1021/jp062387j
Source DB: PubMed Journal: J Phys Chem B ISSN： 1520-5207 Impact factor: 2.991