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Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration

✍ Scribed by Ramírez-Solís, A.; Kirtman, B.; Bernal-Jáquez, R.; Zicovich-Wilson, C. M.

Book ID
120653909
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
467 KB
Volume
130
Category
Article
ISSN
0021-9606

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The electronic structures of a lithium ion (Li + ) doped-graphene at the ground and low-lying excited states have been investigated by means of density functional theory (DFT) method. A graphene composed of 19 benzene rings was used as a model of graphene, while the edge carbon atom was terminated b