TY - JOUR
T1 - Effect of substituent groups on the electronic properties of a molecular device
T2 - An ab initio theoretical study
AU - Majumder, Chiranjib
AU - Mixzuseki, Hiroshi
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The authors acknowledge the Center for Computational Materials Science at IMR-Tohoku University for their constant help in using the HITACHI SR8000/G1-64 supercomputing facility. This study was supported through Special Coordination Funds of the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government.
PY - 2004/7/26
Y1 - 2004/7/26
N2 - Investigation of the geometric and electronic structures of substituted molecular wires was carried out to explore the effect of functional groups on the electronic properties of molecular devices. The wires computed in the present study consist of three units of benzene rings connected by acetylene functional groups, where two H atoms in the middle ring are substituted by electron withdrawing (-NO 2, -CN) and electron donating groups (-NH 2 and -CH 3O). Both ab initio Hartree-Fock and hybrid density functional methods were used in this study. The electronic transport properties of these molecules were analyzed from the shape of the frontier orbitals and their respective energies. The results demonstrate the important role of the acceptor groups, which primarily control the electronic transport in such molecules.
AB - Investigation of the geometric and electronic structures of substituted molecular wires was carried out to explore the effect of functional groups on the electronic properties of molecular devices. The wires computed in the present study consist of three units of benzene rings connected by acetylene functional groups, where two H atoms in the middle ring are substituted by electron withdrawing (-NO 2, -CN) and electron donating groups (-NH 2 and -CH 3O). Both ab initio Hartree-Fock and hybrid density functional methods were used in this study. The electronic transport properties of these molecules were analyzed from the shape of the frontier orbitals and their respective energies. The results demonstrate the important role of the acceptor groups, which primarily control the electronic transport in such molecules.
KW - Electron transport
KW - Molecular electronics
KW - Molecular wire
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U2 - 10.1016/j.theochem.2004.05.013
DO - 10.1016/j.theochem.2004.05.013
M3 - Article
AN - SCOPUS:3543022136
VL - 681
SP - 65
EP - 69
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 1-3
ER -