DFT Study of Electronic Properties of Na and K-Adsorbed (۱۰,۰) Single-Walled Carbon Nanotubes

چکیده مقاله

Single wall carbon nanotubes (SWCNT) are composed of single sheets of graphite rolled up into a cylinder [1]. They have great usage potential in various fields such as hydrogen storage and energy [2], field emission [3], sensor and biosensor [4] and so on. Since their discovery many efforts have been made to modify their properties. Empirical study has shown that alkali metals can improve the electronic properties of carbon nanotubes. Potassium doping of MWCNTs is the impressive method for their dispersion [5]. In this work the adsorption of Na and K atom on (10,0) SWCNT using the supercell method and periodic boundary condition has been studied.