TY - GEN
T1 - Theoretical study of donor - Spacer - Acceptor structure molecule for stable molecular rectifier
AU - Mizuseki, H.
AU - Niimura, K.
AU - Majumder, C.
AU - Belosludov, Rodion Vladimirovich
AU - Farajian, A. A.
AU - Kawazoe, Yoshiyuki
PY - 2003/12/1
Y1 - 2003/12/1
N2 - Recently, molecular electronics has attracted much attention as a "post-silicon technology" for future nanoscale electronic devices. One of the most important elements in molecular electronic devices, is the realization of a unimolecular rectifier. In the present study, the geometric and electronic structure of the alkyl derivative C37H50N 4O4 (PNX), (donor - spacer - acceptor), a leading candidate for a molecular rectifying device, has been investigated theoretically using ab initio quantum mechanical calculations. The results suggest that in such donor-acceptor molecular complexes, while the lowest unoccupied orbital is concentrated on the acceptor subunit, the highest occupied molecular orbital is localized on the donor subunit. The approximate potential differences for the optimized PNX molecule have been estimated at the HF/6-311g++(d,p) level of theory, which achieves quite good agreement with experimentally reported results.
AB - Recently, molecular electronics has attracted much attention as a "post-silicon technology" for future nanoscale electronic devices. One of the most important elements in molecular electronic devices, is the realization of a unimolecular rectifier. In the present study, the geometric and electronic structure of the alkyl derivative C37H50N 4O4 (PNX), (donor - spacer - acceptor), a leading candidate for a molecular rectifying device, has been investigated theoretically using ab initio quantum mechanical calculations. The results suggest that in such donor-acceptor molecular complexes, while the lowest unoccupied orbital is concentrated on the acceptor subunit, the highest occupied molecular orbital is localized on the donor subunit. The approximate potential differences for the optimized PNX molecule have been estimated at the HF/6-311g++(d,p) level of theory, which achieves quite good agreement with experimentally reported results.
KW - Donor - spacer - acceptor structure
KW - Molecular device
KW - Molecular electronics
KW - Nanotechnology
KW - Simulation
UR - http://www.scopus.com/inward/record.url?scp=6344284456&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=6344284456&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:6344284456
SN - 0972842209
T3 - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003
SP - 94
EP - 97
BT - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003
A2 - Laudon, M.
A2 - Romanowicz, B.
T2 - 2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Y2 - 23 February 2003 through 27 February 2003
ER -