Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation

Authors
Fowler, PW Heine, T
Citation
Pw. Fowler et T. Heine, Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation, J CHEM S P2, (4), 2001, pp. 487-490
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
ISSN journal
1472779X → ACNP
Issue
4
Year of publication
2001
Pages
487 - 490
Database
ISI
SICI code
1472-779X(200104):4<487:SOPAIT>2.0.ZU;2-5
Abstract
Relative stabilities are calculated with the density-functional based tight -binding method for all isomers C36H2x (x = 1, 2, 3) based on the two C-36 classical fullerenes with minimal pentagon adjacencies. Preferential additi on at pentagon junctions leads to low-energy candidates for C36H4 and C36H6 based on the sixfold-symmetric cylindrical C-36 fullerene cage, 36 : 15.