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Endofullerenes with small silver and copper clusters
Author(s) -
Gurin V. S.
Publication year - 2005
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/qua.20563
Subject(s) - copper , metal , chemistry , crystallography , charge (physics) , electronic structure , atomic physics , computational chemistry , molecular physics , physics , organic chemistry , quantum mechanics
Abstract Models of endofullerenes C 60 with small metal clusters Ag n and Cu n ( n < 5) were built and calculated with the self‐consistent field Hartree–Fock (SCF HF) MOLCAO method, using an effective core potential for silver and all‐electronic basis sets for copper. Binding energies of the clusters shows that monoatomic M@C 60 structures are stable for both silver and copper. The models M n @C 60 ( n = 2, 3, 4) with copper are much more favorable than those with silver. Metal atoms and clusters in the C 60 molecule provide noticeable changes in its geometry, but the large distortion of the clusters does not correspond to stable structures. Stable M n @C 60 with MCu reveal the electronic charge transfer from metal atoms to the carbon cage, resulting in the positive charge of metal atoms. Models Cu 2 @C 60 and Cu 4 @C 60 with tetrahedron Cu 4 are proposed as possible candidates in real metal–fullerene systems. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005