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Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires
Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is s...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9105858/ https://www.ncbi.nlm.nih.gov/pubmed/35564298 http://dx.doi.org/10.3390/nano12091590 |