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A theoretical investigation of the interaction between H, Li, Na, K, and fullerenes
Author(s) -
Santos J. D.,
Longo E.,
Banja M. E.,
Espinoza V. A. A.,
Taft C. A.
Publication year - 2004
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.20387
Subject(s) - fullerene , chemistry , doping , molecule , atom (system on chip) , homo/lumo , charge (physics) , atomic physics , computational chemistry , physics , condensed matter physics , quantum mechanics , organic chemistry , computer science , embedded system
We studied the interaction between H, Li, Na, and K with one and two C 60 molecules using unrestricted Hartree–Fock (UHF) methods. We investigated the effects of distances between the doping atoms and the C 60 clusters, total charges, interaction energies, stabilities, HOMO‐LUMO energy differences, charge distribution, and potential energy surfaces. The effect of each doping atom was analyzed and potential technological applications discussed. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005