GENERATION OF CARBON-CAGE POLYHEDRA

被引：44

作者：

LIU, X ^{[1
]}

KLEIN, DJ ^{[1
]}

SCHMALZ, TG ^{[1
]}

SEITZ, WA ^{[1
]}

机构：

[1] TEXAS A&M UNIV SYST,DEPT MARINE SCI,GALVESTON,TX 77553

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 10期

关键词：

D O I：

10.1002/jcc.540121013

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1252 / 1259

页数：8

共 29 条

[21]

LEGER A, 1990, QUASICRYSTALS NETWOR, P247

[22] THE GRAPH ISOMORPHISM-PROBLEM [J].