Abstract
The interaction between Cu clusters and C60 molecule, to explain the nature of the C60-Cu(111) bonding, and the oriental configuration of a C60 molecule on a Cu surface was investigated. Large electron energies were calculated for the edge-atom and 6-6 bond models. These models show that electron transfer takes place predominantly form C 60 to Cu clusters. The resulsts show that basis set superposition error (BSSE) can be used with density functional calculations.
Original language | English |
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Pages (from-to) | 8089-8090 |
Number of pages | 2 |
Journal | Journal of Physical Chemistry B |
Volume | 108 |
Issue number | 23 |
DOIs | |
State | Published - 10 Jun 2004 |