Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study

[Image: see text] Herein, we systematically studied the electronic, optical, and mechanical properties of a hydrogenated (6,0) single-walled carbon nanotube [(6,0) h-SWCNT] under applied uniaxial stress from first-principles density functional theory (DFT) and molecular dynamics (MD) simulation. We...

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Detalles Bibliográficos
Autores principales: Singh, Yumnam Thakur, Chettri, Bhanu, Kima, Lalrin, Renthlei, Zosiamliana, Patra, Prasanta Kumar, Prasad, Mattipally, Sivakumar, Juluru, Laref, Amel, Ghimire, Madhav Prasad, Rai, Dibya Prakash
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9948185/
https://www.ncbi.nlm.nih.gov/pubmed/36844561
http://dx.doi.org/10.1021/acsomega.2c07637

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