JOURNAL ARTICLE

Computer simulation of the density of states and band structure of NaF nanotubes.

Published In: Low Temperature Physics, 2024, v. 50, n. 7. P. 569 1 of 3
Database: Academic Search Ultimate 2 of 3
Authored By: Istlyaup, Assel; Myasnikova, Lyudmila; Sergeyev, Daulet; Konuhova, Marina; Popov, Anatoli I. 3 of 3

Abstract

This article focuses on the computational study of sodium fluoride (NaF) nanotubes using density functional theory (DFT) within the Atomistix ToolKit and Virtual NanoLab software packages. It presents calculations of the band structure, density of states (DOS), total energy, and Fermi levels for NaF nanotubes characterized by parameters (m, n) with m = 4, 5, 6, 8 and n = 1, 2, 3. The results indicate that these nanotubes exhibit dielectric properties with band gaps decreasing as the nanotube size increases, and that their total energy and ionicity depend on nanotube length and width. The study classifies NaF nanotubes as quantum dots and suggests their potential relevance for further research in nanostructured alkali metal halide materials.

Additional Information

Source:Low Temperature Physics. 2024/07, Vol. 50, Issue 7, p569
Document Type:Article
Subject Area:Computer Science
Publication Date:2024
ISSN:1063-777X
DOI:10.1063/10.0026283
Accession Number:178559677
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