Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quant...

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Main Authors:	Songsong Wang, Changliang Han, Liuqi Ye, Guiling Zhang, Yangyang Hu, Weiqi Li, Yongyuan Jiang
Format:	Article
Language:	English
Published:	MDPI AG 2021-02-01
Series:	Molecules
Subjects:	molybdenum disulfide clusters electronic properties quantum chemistry nanomaterials
Online Access:	https://www.mdpi.com/1420-3049/26/4/1157

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record_format	Article
spelling	doaj-1932300b9bd0452baab0d7ae55f3b8732021-02-23T00:00:35ZengMDPI AGMolecules1420-30492021-02-01261157115710.3390/molecules26041157Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and EdgesSongsong Wang0Changliang Han1Liuqi Ye2Guiling Zhang3Yangyang Hu4Weiqi Li5Yongyuan Jiang6School of Physics, Harbin Institute of Technology, Harbin 150001, ChinaSchool of Mechanical & Power Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Green Chemical Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaSchool of Physics, Harbin Institute of Technology, Harbin 150001, ChinaSchool of Physics, Harbin Institute of Technology, Harbin 150001, ChinaThe electronic structures and transition properties of three types of triangle MoS<sub>2</sub> clusters, <b>A</b> (Mo edge passivated with two S atoms), <b>B</b> (Mo edge passivated with one S atom), and <b>C</b> (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S<sub>3<i>p</i></sub> at the edge and hybrid states of Mo<sub>4<i>d</i></sub> and S<sub>3<i>p</i></sub> covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS<sub>2</sub> clusters, their absorption spectra show unique characteristics along with the edge structure and size.https://www.mdpi.com/1420-3049/26/4/1157molybdenum disulfide clusterselectronic propertiesquantum chemistrynanomaterials
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Songsong Wang Changliang Han Liuqi Ye Guiling Zhang Yangyang Hu Weiqi Li Yongyuan Jiang
spellingShingle	Songsong Wang Changliang Han Liuqi Ye Guiling Zhang Yangyang Hu Weiqi Li Yongyuan Jiang Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and Edges Molecules molybdenum disulfide clusters electronic properties quantum chemistry nanomaterials
author_facet	Songsong Wang Changliang Han Liuqi Ye Guiling Zhang Yangyang Hu Weiqi Li Yongyuan Jiang
author_sort	Songsong Wang
title	Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and Edges
title_short	Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and Edges
title_full	Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and Edges
title_fullStr	Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and Edges
title_full_unstemmed	Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and Edges
title_sort	electronic properties of triangle molybdenum disulfide (mos<sub>2</sub>) clusters with different sizes and edges
publisher	MDPI AG
series	Molecules
issn	1420-3049
publishDate	2021-02-01
description	The electronic structures and transition properties of three types of triangle MoS<sub>2</sub> clusters, <b>A</b> (Mo edge passivated with two S atoms), <b>B</b> (Mo edge passivated with one S atom), and <b>C</b> (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S<sub>3<i>p</i></sub> at the edge and hybrid states of Mo<sub>4<i>d</i></sub> and S<sub>3<i>p</i></sub> covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS<sub>2</sub> clusters, their absorption spectra show unique characteristics along with the edge structure and size.
topic	molybdenum disulfide clusters electronic properties quantum chemistry nanomaterials
url	https://www.mdpi.com/1420-3049/26/4/1157
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Electronic Properties of Triangle Molybdenum Disulfide (MoS<sub>2</sub>) Clusters with Different Sizes and Edges

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