Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges
Open Access
- 22 February 2021
- Vol. 26 (4), 1157
- https://doi.org/10.3390/molecules26041157
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 spectra show unique characteristics along with the edge structure and size.Keywords
Funding Information
- Natural Science Foundation of Heilongjiang Province of China (B2018007)
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