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Generation of carbon‐cage polyhedra
Author(s) -
Liu X.,
Klein D. J.,
Schmalz T. G.,
Seitz W. A.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540121013
Subject(s) - polyhedron , vertex (graph theory) , cage , hexagonal crystal system , combinatorics , position (finance) , fullerene , carbon fibers , order (exchange) , mathematics , crystallography , chemistry , algorithm , graph , finance , composite number , economics , organic chemistry
The problem of the generation of polyhedra with degree‐3 vertices, and faces each of which is pentagonal or hexagonal, is addressed in order to characterize carbon in order to characterize clusters of ca. 30 or more atoms. Following Eulerian type arguments such polyhedra are subcategorized in terms of numbers of different types of local structures. An algorithm to generate such polyhedra is developed, and its computer implementation is described. Results for smaller than 80‐vertex cages of subcategories anticipated to be more chemically relevant are reported. The singular position of the truncated‐icosahedron (buckminsterfullerene) structure is noted.