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...

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Detalles Bibliográficos
Autores principales: Ferrucci, Barbara, Buonocore, Francesco, Giusepponi, Simone, Shalabny, Awad, Bashouti, Muhammad Y., Celino, Massimo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
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

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