A theoretical investigation of the interaction between H, Li, Na, K, and fullerenes | Zendy

Santos J. D. | Zendy; Longo E. | Zendy; Banja M. E. | Zendy; Espinoza V. A. A. | Zendy; Taft C. A. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

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

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research