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Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C 56 Pt 2 , C 57 Pt 2 and C 81 Pt 2
Author(s) -
Campanera Josep M.,
Bo Carles,
Balch Alan L.,
Ferré Joan,
Poblet Josep M.
Publication year - 2005
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200400814
Subject(s) - platinum , chemistry , structural isomer , atom (system on chip) , carbon atom , fullerene , bond length , carbon fibers , computational chemistry , transition metal , crystallography , materials science , stereochemistry , crystal structure , organic chemistry , catalysis , alkyl , composite number , computer science , composite material , embedded system
A systematic search of the regioisomers of the heterofullerenes, C 57 Pt 2 and C 56 Pt 2 , has been carried out by means of density functional calculations to find the most stable structures. Both heterofullerenes incorporate two metal atoms into the fullerene surface. In the case of C 57 Pt 2 , one platinum atom substitutes one carbon atom of C 60 and the other platinum atom replaces a CC bond, whereas in C 56 Pt 2 each platinum atom replaces one CC bond. Several geometric factors were studied, three of which have particularly important effects on the relative stabilities of the regioisomers: the PtPt separation, the number of CC bonds remaining after substitution, and the type of CC bond that is substituted. All these factors indicate that the deformation of the carbon framework is a general factor that governs the relative stabilities of the regioisomers. Because a high number of factors affect the stability of the heterofullerenes we also used chemometric techniques in this study. Partial least‐squares (PLS) regression was used to establish the structure–energy relationships of C 57 Pt 2 and C 56 Pt 2 heterofullerenes. The understanding gained of the factors that affect the relative isomers stabilities has allowed us to predict the stabilities of larger disubstituted carbon cages, for example, C 81 Pt 2 heterofullerene.