Density functional theory (DFT) study on
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Hiroto Tachikawa; Yoshinori Nagoya; Takahiro Fukuzumi
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Article
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2010
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Elsevier Science
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English
β 953 KB
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