AI Article Synopsis
- Novel properties arise in ultra-small nanomaterials, particularly focusing on MoS monolayer rhombic nanoflakes up to 1.74 nm via density-functional theory.
- The research identifies that zigzag edges provide the most stable configuration, with larger nanoflakes offering more stability.
- Additionally, passivation enhances electronic properties, increasing HOMO-LUMO gaps and stability, which is crucial for engineering nano-scale electronic structures.
Article Abstract
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS monolayer rhombic nanoflakes using density-functional theory on structures of size up to MoS (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of the structures to explore realistic settings, finding increased HOMO-LUMO gaps and energetic stability. Understanding the size-dependent properties will inform efforts to engineer electronic structures at the nano-scale.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5575009 | PMC |
| http://dx.doi.org/10.1038/s41598-017-09305-y | DOI Listing |
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