Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials

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概要

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• The present work is focused on the theoretical investigation of the electronic and electrical properties of alkene chains with the general formula CnHn+2 ($n=2$, 4, 8, 10, 14, and 16). Preliminary investigation showed that with increasing chain lengths of these systems the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) decreases and the systems approach semiconducting behavior. Further, a novel methodology based on tight-binding quantum mechanics called Colors, which was developed in our laboratory, was used for the first time to theoretically estimate the electrical conductivity of these molecular systems. A study on doped C8H10 alkene chains was also carried out and it was observed that the electrical conductivity of the doped C8H10 system increased by a factor of ${\sim}10^{9}$ times as compared with the undoped system.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2007-04-30

著者

• Del Carpio

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Takaba Hiromitsu

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Selvam Parasuraman

  New Industry Creation Hatchery Center Tohoku University

• Tsuboi Hideyuki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Endou Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Koyama Michihisa

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Chutia Arunabhiram

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Zhu Zhigang

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

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