Electronic Properties of Triangle Molybdenum Disulfide (MoS 2 ) Clusters with Different Sizes and Edges

The electronic structures and transition properties of three types of triangle MoS clusters, (Mo edge passivated with two S atoms), (Mo edge passivated with one S atom), and (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)-lowest unoccupied m...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2021-02, Vol.26 (4), p.1157
Main Authors: Wang, Songsong, Han, Changliang, Ye, Liuqi, Zhang, Guiling, Hu, Yangyang, Li, Weiqi, Jiang, Yongyuan
Format: Article
Language:English
Subjects:
Absorption spectra
Density Functional Theory
Disulfides - chemistry
electronic properties
Electronics
Energy
Graphene
Models, Molecular
Molecular orbitals
Molybdenum
Molybdenum - chemistry
molybdenum disulfide clusters
Nanomaterials
Particle Size
Physical properties
quantum chemistry
Surface Properties
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Summary:The electronic structures and transition properties of three types of triangle MoS clusters, (Mo edge passivated with two S atoms), (Mo edge passivated with one S atom), and (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 at the edge and hybrid states of Mo and S covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS clusters, their absorption spectra show unique characteristics along with the edge structure and size.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules26041157