Metallopyrrole-capped carbon nanocones.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- The journal of physical chemistry. B
دوره 110 43 شماره
صفحات -
تاریخ انتشار 2006