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Cover Image, Volume 36, Issue 3
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23830
Subject(s) - cover (algebra) , charge (physics) , pentagon , combinatorics , citation , volume (thermodynamics) , image (mathematics) , chemistry , physics , information retrieval , computer science , mathematics , library science , artificial intelligence , thermodynamics , quantum mechanics , geometry , engineering , mechanical engineering
On page 146 (DOI: 10.1002/jcc.23774 ), Timothy J. Fuhrer and Angel M. Lambert present a systematic, temperature dependent, statistical thermodynamic study of the twenty four possible isolated pentagon rule fullerene isomers of C84 as well as two of the experimentally known non‐IPR isomers (51365 and 51383), at several different charges (0,–2,–4,–6). The cover shows the charge distribution on the cage of C 84 6‐ non‐IPR isomer number 51365 with red indicating negative charge and green indicating positive. The results of this study, including the charge on the two fused pentagons in this isomer, indicate the Hückel Rule is a valid explanation for the stability of fused pentagons in endohedral metallofullerenes.