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Nanoswitch-based on ring-opening of 1,3-cyclohexadiene molecule
D. Sergeyev1.
In the framework of the density functional theory, in combination with the method of nonequilibrium Green functions (DFT+NEGF), electric transport characteristics of nanoswitchbased on ring opening of the 1,3-cyclohexadiene molecule (1,3-CHD) are modelled and
analyzed. The main electrotransport characteristics (density of states, transmission
spectrum, current-voltage characteristics (CVC), dI/dV-characteristics) of a nanoswitch,
consisting of Au(111) electrodes forming a nanogap of ~ 10.37 Å, where a 1,3-CHD molecule
is placed, upon external exposure of which its rings are opened and turns into a molecule of
1,3,5-hexatriene (1,3,5-HT). The opening of CHD molecule ring noticeably changes the
transmission spectrum of the nanodevice: a new peak appears at an energy of 4.4 eV and the
width of this peak increases with increasing distance between the ends of the opening σbound atoms. An analysis of the transmission spectrum, CVC and dI/dV-characteristics
revealed that the 1,3-CHD molecule weakly transmits electric current in the nanosystems
under consideration than the 1,3,5-HT molecule. With increasing distance between the final
CHD atoms, the slope of the CVC of nanodevices increases, which indicates a decrease in the
electrical resistance of the molecule after ring opening. The considered nanoswitch can be
used as building blocks for creating logical gates in computer technology.
Affiliation:
- K. Zhubanov Aktobe Regional State University, Aktobe, Kazakhstan
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Indexation |
Indexed by |
MyJurnal (2021) |
H-Index
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2 |
Immediacy Index
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0.000 |
Rank |
0 |
Indexed by |
Scopus 2020 |
Impact Factor
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CiteScore (1.3) |
Rank |
Q3 (Electrical and Electronic Engineering)) Q4 (Electronic, Optical and Magnetic Materials) |
Additional Information |
SJR (0.298) |
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