CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2009, Vol. 26 ›› Issue (4): 624-628.

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Electronic Transport of an Organic Molecule

LIU Ruijin1, WANG Chuankui2   

  1. 1. College of Physics and Optoelectronic Information Technology, Shandong University of Technology, Zibo 255049, China;
    2. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • Received:2008-01-21 Revised:2008-05-30 Online:2009-07-25 Published:2009-07-25

Abstract: With first principle and hybrid density functional theory,electronic structrue of an organic molecule bis-(4-mercaptophenyl)-ether is calculated.Electronic transport is studied by elastic scattering Green function method.It shows that electronic field has obvious influence on electronic structrue of molecular system.The current and conductance exhibit nonlinear changes.They are close to experimental results.

Key words: electronic structure, volt-ampere properties, molecular electronics

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