Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study
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DOI: 10.1021/acsomega.2c07637
Abstract: 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… read more here.
Keywords: hydrogenated single; stress; single walled; molecular dynamics ... See more keywords