Linear augmented cylindrical wave method and its applications to nanotubes electronic structure

Abstract

A linear augmented cylindrical wave method for calculating an electronic structure of the single-wall, double-wall, and embedded nanotubes was developed. The approximations were made in the sense of muffin-tin potentials and local-density-functional theory only. The method was implemented as a program package and applied to determine the total band structures and densities of states of the chiral and achiral, semiconducting and metallic both pure and copper intercalated tubules. The effect of As impurities on the electronic structure of the BN nanotubes was used to illustrate the application of method to the non-carbon nanotubes.

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“…Their surface consists of regular hexagonal carbon cycles (hexagons). The diameter of the nanotubes is from one to several nanometers, and the length is up to several microns [38][39][40][41][42].…”

“…Regarding the rolling of the layers, achiral SWCNTs have (1) "zig-zag" tubes-two edges of each hexagon are parallel to the axis of the cylinder; and (2) "arm-chair" tubes-two edges of each hexagon are perpendicular to the axis of the cylinder. The electrical properties of CNTs (metallic or semiconducting) depend on the type of chirality of the CNTs [42].…”

“…Regarding the rolling of the layers, achiral SWCNTs have (1) "zig-zag" tubes-two edges of each hexagon are parallel to the axis of the cylinder; and (2) "arm-chair" tubes-two edges of each hexagon are perpendicular to the axis of the cylinder. The electrical properties of CNTs (metallic or semiconducting) depend on the type of chirality of the CNTs [42]. Due to their extraordinary properties, carbon nanotubes have been able to revolutionize an array of industries as a result of materials science and composite materials research [44,45].…”