Can the transition from tunneling to hopping in molecular junctions be predicted by theoretical calculation?

Journal of Computational Chemistry

Volumn 32, Issue 8, 2011, Pages 1687-1693

  Liu, Hongmei ^a,b   Zhao, Zhenzhen ^a   Wang, Nan ^a   Yu, Cui ^a   Zhao, Jianwei ^a  

^a NANJING UNIVERSITY   (China)

^b LINYI UNIVERSITY   (China)

Author keywords

electron hopping; electron tunneling; molecular junction; reorganization energy; theoretical simulation

Indexed keywords

CONJUGATED MOLECULES; ELECTRON HOPPING; ELECTRON TRANSPORT; HIGHEST OCCUPIED MOLECULAR ORBITAL ENERGY LEVELS; MOLECULAR JUNCTION; MOLECULAR LENGTH; NON-EQUILIBRIUM GREEN'S FUNCTION; REORGANIZATION ENERGIES; REORGANIZATION ENERGY; THEORETICAL CALCULATIONS; THEORETICAL FRAMEWORK; THEORETICAL SIMULATION; TRANSITION POINT; TRANSMISSION SPECTRUMS; TUNNELING MECHANISM;

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; TRANSITION FLOW;

ELECTRON ENERGY LOSS SPECTROSCOPY;

EID: 79953741985     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21749     Document Type: Article

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