TY - JOUR
T1 - Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier
T2 - E-MRS 2002, Symposium A
AU - Mizuseki, Hiroshi
AU - Niimura, Kenji
AU - Majumder, Chiranjib
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The authors would like to express their sincere thanks to the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University, for their continuous support of the HITAC SR8000-G1/64 supercomputing facilities. This study was performed through Special Coordination Funds for Promoting Science and Technology from the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government.
PY - 2003/3
Y1 - 2003/3
N2 - The realization of a molecular device with a unimolecular rectifying function is one of the most important requirements in nanotechnology. In the present study, the geometric and electronic structure of the alkyl derivative molecule C37H50N4O4 has been investigated theoretically using ab initio quantum mechanical calculations. This molecule has a donor-spacer-acceptor structure, and is a leading candidate for the creation of a molecular rectifying device. The results suggest that in donor-acceptor molecular complexes such as this, while the lowest unoccupied orbital is concentrated around the acceptor sub-unit, the highest occupied molecular orbital is localized on the donor sub-unit. The approximate potential differences for an optimized PNX molecule have been estimated to be 2.683 eV at the B3LYP/6-311g++(d,p) level of theory.
AB - The realization of a molecular device with a unimolecular rectifying function is one of the most important requirements in nanotechnology. In the present study, the geometric and electronic structure of the alkyl derivative molecule C37H50N4O4 has been investigated theoretically using ab initio quantum mechanical calculations. This molecule has a donor-spacer-acceptor structure, and is a leading candidate for the creation of a molecular rectifying device. The results suggest that in donor-acceptor molecular complexes such as this, while the lowest unoccupied orbital is concentrated around the acceptor sub-unit, the highest occupied molecular orbital is localized on the donor sub-unit. The approximate potential differences for an optimized PNX molecule have been estimated to be 2.683 eV at the B3LYP/6-311g++(d,p) level of theory.
KW - Donor-spacer-acceptor structure
KW - Molecular device
KW - Molecular electronics
KW - Nanotechnology
KW - Simulation
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U2 - 10.1016/S0927-0256(02)00440-8
DO - 10.1016/S0927-0256(02)00440-8
M3 - Conference article
AN - SCOPUS:0037370115
VL - 27
SP - 161
EP - 165
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
IS - 1-2
Y2 - 18 June 2002 through 21 June 2002
ER -