TY - JOUR
T1 - Realization of molecular interconnection for molecular electronics
T2 - Theoretical aspects
AU - Belosludov, R. V.
AU - Farajian, A. A.
AU - Kikuchi, Y.
AU - Mizuseki, H.
AU - Kawazoe, Y.
N1 - Funding Information:
The authors would like to express their sincere thanks to the staff of the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University for their continuous support of the SR8000 supercomputing facilities. This study was performed through the Special Coordination Funds for Promoting Science and Technology from the Ministry of Education, Culture, Sports, Science and Technology of the Japanese Government.
PY - 2006/5
Y1 - 2006/5
N2 - The structural and electronic properties of conducting polymer covered with cyclodextrin molecules (CDs) have been investigated using quantum mechanical simulations. Thus, the results of calculations showed that the structure of polyaniline, in the cases of β-CDs and molecular nanotube of cross-linking α-CDs has near-planar geometry, with the electronic configuration of the optimized structure being practically same as the one in the planar conformation. It has also been found that in these cases, there are no charge transfer between polymer fragment and frameworks of CDs. The doping effect on the geometric and electronic properties of polyaniline encapsulated by CDs has been also investigated. It has been shown that the doped polymer chain can be stabilized inside the molecular nanotube of cross-linking α-CDs. These results support the realization of molecular electronic device based on this complex.
AB - The structural and electronic properties of conducting polymer covered with cyclodextrin molecules (CDs) have been investigated using quantum mechanical simulations. Thus, the results of calculations showed that the structure of polyaniline, in the cases of β-CDs and molecular nanotube of cross-linking α-CDs has near-planar geometry, with the electronic configuration of the optimized structure being practically same as the one in the planar conformation. It has also been found that in these cases, there are no charge transfer between polymer fragment and frameworks of CDs. The doping effect on the geometric and electronic properties of polyaniline encapsulated by CDs has been also investigated. It has been shown that the doped polymer chain can be stabilized inside the molecular nanotube of cross-linking α-CDs. These results support the realization of molecular electronic device based on this complex.
KW - Cyclodextrins
KW - Molecular electronics
KW - Molecular interconnection
KW - Molecular nanotube
KW - Polyaniline
KW - Quantum mechanical simulations
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U2 - 10.1016/j.commatsci.2004.11.012
DO - 10.1016/j.commatsci.2004.11.012
M3 - Article
AN - SCOPUS:33645027386
VL - 36
SP - 130
EP - 134
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
IS - 1-2
ER -