Electromechanical Characteristics by a Vertical Flip of C70 Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods
| Autor: | Jung Chul Sur, Eiji Osawa, Jong Woan Choi, Changhoon Lee, Kee Hag Lee, Ji Young Lee |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Fullerene
Materials science General Chemical Engineering Transistor Molecular physics Ion law.invention chemistry.chemical_compound Chemistry electromechanical characteristics chemistry law C70 fullerene Node (physics) Physics::Space Physics Physics::Atomic and Molecular Clusters point charges model hybrid density functional theory General Materials Science Molecular orbital Density functional theory HOMO/LUMO QD1-999 C70 vertical flip isomers facing the gate electrode between the electrodes |
| Zdroj: | Nanomaterials Volume 11 Issue 11 Nanomaterials, Vol 11, Iss 2995, p 2995 (2021) |
| ISSN: | 2079-4991 |
| DOI: | 10.3390/nano11112995 |
| Popis: | In this study, the B3LYP hybrid density functional theory was used to investigate the electromechanical characteristics of C70 fullerene with and without point charges to model the effect of the surface of the gate electrode in a C70 single-electron transistor (SET). To understand electron tunneling through C70 fullerene species in a single-C70 transistor, descriptors of geometrical atomic structures and frontier molecular orbitals were analyzed. The findings regarding the node planes of the lowest unoccupied molecular orbitals (LUMOs) of C70 and both the highest occupied molecular orbitals (HOMOs) and the LUMO of the C70 anion suggest that electron tunneling of pristine C70 prolate spheroidal fullerene could be better in the major axis orientation when facing the gate electrode than in the major (longer) axis orientation when facing the Au source and drain electrodes. In addition, we explored the effect on the geometrical atomic structure of C70 by a single-electron addition, in which the maximum change for the distance between two carbon sites of C70 is 0.02 Å. |
| Databáze: | OpenAIRE |
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