Electronic properties of triangle molybdenum disulfide (Mos2) clusters with different sizes and edges

Songsong Wang; Changliang Han; Liuqi Ye; Guiling Zhang; Yangyang Hu; Weiqi Li; Yongyuan Jiang

doi:10.3390/molecules26041157

Electronic properties of triangle molybdenum disulfide (Mos2) clusters with different sizes and edges

Songsong Wang
, Changliang Han
, Liuqi Ye
, Guiling Zhang
, Yangyang Hu^*
, Weiqi Li^*
, Yongyuan Jiang^*

^*Corresponding author for this work

School of Physics, Harbin Institute of Technology
Key Lab of Micro-Optics and Photonic Technology of Heilongjiang Province
Harbin University of Science and Technology
State Key Laboratory of Intense Pulsed Radiation Simulation and Effect

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

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 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 S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS₂ clusters, their absorption lusters, their absorption spectra show unique characteristics along with the edge structure and size.

Original language	English
Article number	1157
Journal	Molecules
Volume	26
Issue number	4
DOIs	https://doi.org/10.3390/molecules26041157
State	Published - 2 Feb 2021
Externally published	Yes

Keywords

Electronic properties
Molybdenum disulfide clusters
Nanomaterials
Quantum chemistry

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10.3390/molecules26041157

Cite this

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title = "Electronic properties of triangle molybdenum disulfide (Mos2) clusters with different sizes and edges",

abstract = "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 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 S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption lusters, their absorption spectra show unique characteristics along with the edge structure and size.",

keywords = "Electronic properties, Molybdenum disulfide clusters, Nanomaterials, Quantum chemistry",

author = "Songsong Wang and Changliang Han and Liuqi Ye and Guiling Zhang and Yangyang Hu and Weiqi Li and Yongyuan Jiang",

note = "Publisher Copyright: {\textcopyright} 2021 by the authors. Licensee MDPI, Basel, Switzerland.",

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doi = "10.3390/molecules26041157",

language = "英语",

volume = "26",

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TY - JOUR

T1 - Electronic properties of triangle molybdenum disulfide (Mos2) clusters with different sizes and edges

AU - Wang, Songsong

AU - Han, Changliang

AU - Ye, Liuqi

AU - Zhang, Guiling

AU - Hu, Yangyang

AU - Li, Weiqi

AU - Jiang, Yongyuan

PY - 2021/2/2

Y1 - 2021/2/2

N2 - 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 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 S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption lusters, their absorption spectra show unique characteristics along with the edge structure and size.

AB - 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 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 S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption lusters, their absorption spectra show unique characteristics along with the edge structure and size.

KW - Electronic properties

KW - Molybdenum disulfide clusters

KW - Nanomaterials

KW - Quantum chemistry

UR - https://www.scopus.com/pages/publications/85102719167

U2 - 10.3390/molecules26041157

DO - 10.3390/molecules26041157

M3 - 文章

C2 - 33671512

AN - SCOPUS:85102719167

SN - 1420-3049

VL - 26

JO - Molecules

JF - Molecules

IS - 4

M1 - 1157

ER -

Electronic properties of triangle molybdenum disulfide (Mos2) clusters with different sizes and edges

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Keywords

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