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Paper Information

Journal:   JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL)   SEPTEMBER 2009 , Volume 3 , Number 2; Page(s) 37 To 41.
 
Paper: 

STRUCTURAL AND OPTICAL PROPERTIES OF THE ENDOHEDRAL COMPLEX LI@C60

 
 
Author(s):  KOUHI A.*, YAGHOBI M.
 
* PLASMA PHYSIC RESEARCH CENTER, SCIENCE AND RESEARCH BRANCH, ISLAMIC AZAD UNIVERSITY, TEHRAN, IRAN
 
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.

 
Keyword(s): ENDOHEDRAL, FULLERENE, C60, C70, POLARIZABILITY
 
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