Carbon Nanocones with Curvature Effects Close to the Vertex
نویسندگان
چکیده
منابع مشابه
Metallopyrrole-capped carbon nanocones.
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 stabili...
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A topological index of a graph G is a numeric quantity related to G which is invariant under automorphisms of G. A new counting polynomial, called the "Omega" W(G, x) polynomial, was recently proposed by Diudea on the ground of quasi-orthogonal cut "qoc" edge strips in a polycyclic graph. In this paper, the vertex PI, Szeged and omega polynomials of carbon nanocones CNC4[n] are computed.
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The edge Szeged index is a new molecular structure descriptor equal to the sum of products mu(e)mv(e) over all edges e = uv of the molecular graph G, where mu(e) is the number of edges which its distance to vertex u is smaller than the distance to vertex v, and nv(e) is defined analogously. In this paper, the edge Szeged index of one-pentagonal carbon nanocone CNC5[n] is computed for the first ...
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ژورنال
عنوان ژورنال: Nanomaterials
سال: 2018
ISSN: 2079-4991
DOI: 10.3390/nano8080624