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Title

STRUCTURAL AND OPTICAL PROPERTIES OF THE ENDOHEDRAL COMPLEX LI@C60

Writers

KOUHI A. | YAGHOBI M.

Pages

 Start Page 37 | End Page 41

Keywords

Abstract

 The lithium atom effect on the optical and structural properties of the Li@C60 molecule are investigated using PPP (Pariser-Parr-Pople) and SSH (Su-Schrieffer-Heeger) models. In addition the movement of lithium atom effect on mentioned properties of Li@C60 is calculated using the HF-CI-SOS (Sum-Over-State) and SSH methods. Our calculations indicated that the Na atom effect on the (first) POLARIZABILITY and the bonds length of C60 is dramatic. This study proposes such a novel way to synthesize and design new NLO materials by using the alkali atom.

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