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.
|Number of pages||4|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Nov 15 2002|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics