It was demonstrated from the molecular orbital theory that CH2-(C6H4)n- in which at least one H atom on the end of poly (para-phenylene) (PPP) is replaced by CH2 group of the chain, provides nearly zero band gaps in the long chains with n>6. This behavior was explained by the band overlap leading to metallic characteristics from the perspective of the intermolecular-interaction between ethylene units in the oligomer.
|ジャーナル||Physical Review B - Condensed Matter and Materials Physics|
|出版ステータス||出版済み - 11 15 2002|
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