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Dihedral fullerenes: Open, closed, and pseudoclosed shell
Author(s) -
Huang Fu Qiang,
Tang Au Chin
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:4<437::aid-qua11>3.0.co;2-4
Subject(s) - open shell , fullerene , shell (structure) , dihedral angle , dihedral group , symmetry (geometry) , chemistry , simple (philosophy) , computational chemistry , combinatorics , physics , molecular physics , atomic physics , materials science , mathematics , geometry , molecule , organic chemistry , composite material , hydrogen bond , epistemology , philosophy , group (periodic table)
Simple Hückel arguments find an open electronic shell for each Ds cylindrical fullerene C n (h, k; i, j ) with h ≠ k + 3 m , a closed shell for one with h = k + 3 m and j = i + 3 q , and a pseudoclosed shell for one with h = k + 3 m and j ≠ i + 3 q , where n = 10[ h 2 + hk + k 2 + ih + j( h + k )] for a cylindrical fullerene with D 5 symmetry, where h, k, i, and j are integers satisfying certain restrictive conditions and m and q are non‐negative integers. Further studies show that the other D p (p > 5) fullerenes have the similar closed‐shell rules. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62 : 437–446, 1997