| Literature DB >> 33671512 |
Songsong Wang1,2, Changliang Han3, Liuqi Ye4, Guiling Zhang4, Yangyang Hu4, Weiqi Li1,5, Yongyuan Jiang1,2.
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.Entities:
Keywords: electronic properties; molybdenum disulfide clusters; nanomaterials; quantum chemistry
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Year: 2021 PMID： 33671512 PMCID： PMC7927058 DOI： 10.3390/molecules26041157
Source DB: PubMed Journal: Molecules ISSN： 1420-3049 Impact factor: 4.411