C-57 nanotube: Electronic, optical, and mechanical properties by DFT calculations

Abstract Electronic, optical, and mechanical properties of single-walled C-57 carbon nanotube have been investigated within the framework density functional theory (DFT). It was found that for nanotube, there is a direct relationship between its radius Young's modulus: larger leads to modulus. Optical calculated NORMCONS pseudopotential type (Von Barth-Car Method) whit Perdew-Zunger (LDA) exch-correlation scalar relativistic type, showing decrease in increases both static refractive index dielectric constant increased. Examining band structure states (DOS) further reveals this metallic allotrope. The potential ability lithium (Li) sodium (Na) adsorption on single-layer has also evaluated at vdW-DF3-OPT2, PBEsol DFT-D3 levels theory. Preferred Li or Na sites accordingly identified terms energy; geometries 1 up 4 adsorbed atoms outside studied. Results energy open circuit voltage (OCV) showed nanostructure could be suitable material storage. In addition, theoretical storage capacity (278.92 mAh/g) obtained as an anode material.