Electromechanical Characteristics by a Vertical Flip of C70 Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods

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 tran...

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Autores principales:	Jong Woan Choi, Changhoon Lee, Eiji Osawa, Ji Young Lee, Jung Chul Sur, Kee Hag Lee
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	hybrid density functional theory electromechanical characteristics C<sub>70</sub> fullerene point charges model C<sub>70</sub> vertical flip isomers facing the gate electrode between the electrodes Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/3f283bf0fb994eb7a8065921f9b4da1d
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spelling	oai:doaj.org-article:3f283bf0fb994eb7a8065921f9b4da1d2021-11-25T18:31:31ZElectromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods10.3390/nano111129952079-4991https://doaj.org/article/3f283bf0fb994eb7a8065921f9b4da1d2021-11-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/2995https://doaj.org/toc/2079-4991In this study, the B3LYP hybrid density functional theory was used to investigate the electromechanical characteristics of C<sub>70</sub> fullerene with and without point charges to model the effect of the surface of the gate electrode in a C<sub>70</sub> single-electron transistor (SET). To understand electron tunneling through C<sub>70</sub> fullerene species in a single-C<sub>70</sub> 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 C<sub>70</sub> and both the highest occupied molecular orbitals (HOMOs) and the LUMO of the C<sub>70</sub> anion suggest that electron tunneling of pristine C<sub>70</sub> 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 C<sub>70</sub> by a single-electron addition, in which the maximum change for the distance between two carbon sites of C<sub>70</sub> is 0.02 Å.Jong Woan ChoiChanghoon LeeEiji OsawaJi Young LeeJung Chul SurKee Hag LeeMDPI AGarticlehybrid density functional theoryelectromechanical characteristicsC<sub>70</sub> fullerenepoint charges modelC<sub>70</sub> vertical flip isomers facing the gate electrode between the electrodesChemistryQD1-999ENNanomaterials, Vol 11, Iss 2995, p 2995 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	hybrid density functional theory electromechanical characteristics C<sub>70</sub> fullerene point charges model C<sub>70</sub> vertical flip isomers facing the gate electrode between the electrodes Chemistry QD1-999
spellingShingle	hybrid density functional theory electromechanical characteristics C<sub>70</sub> fullerene point charges model C<sub>70</sub> vertical flip isomers facing the gate electrode between the electrodes Chemistry QD1-999 Jong Woan Choi Changhoon Lee Eiji Osawa Ji Young Lee Jung Chul Sur Kee Hag Lee Electromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods
description	In this study, the B3LYP hybrid density functional theory was used to investigate the electromechanical characteristics of C<sub>70</sub> fullerene with and without point charges to model the effect of the surface of the gate electrode in a C<sub>70</sub> single-electron transistor (SET). To understand electron tunneling through C<sub>70</sub> fullerene species in a single-C<sub>70</sub> 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 C<sub>70</sub> and both the highest occupied molecular orbitals (HOMOs) and the LUMO of the C<sub>70</sub> anion suggest that electron tunneling of pristine C<sub>70</sub> 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 C<sub>70</sub> by a single-electron addition, in which the maximum change for the distance between two carbon sites of C<sub>70</sub> is 0.02 Å.
format	article
author	Jong Woan Choi Changhoon Lee Eiji Osawa Ji Young Lee Jung Chul Sur Kee Hag Lee
author_facet	Jong Woan Choi Changhoon Lee Eiji Osawa Ji Young Lee Jung Chul Sur Kee Hag Lee
author_sort	Jong Woan Choi
title	Electromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods
title_short	Electromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods
title_full	Electromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods
title_fullStr	Electromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods
title_full_unstemmed	Electromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods
title_sort	electromechanical characteristics by a vertical flip of c<sub>70</sub> fullerene prolate spheroid in a single-electron transistor: hybrid density functional methods
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/3f283bf0fb994eb7a8065921f9b4da1d
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Electromechanical Characteristics by a Vertical Flip of C<sub>70</sub> Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods

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