Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models

• Published in: Journal of physical chemistry. C 2012-05, Vol.116 (17), p.9405-9411
• Main Authors: Lourenço, Maicon P, de Oliveira, Claudio, Oliveira, Augusto F, Guimarães, Luciana, Duarte, Hélio A
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Electron states and collective excitations in thin films, multilayers, quantum wells, mesoscopic and nanoscale systems; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Exact sciences and technology; Materials science; Mechanical and acoustical properties of condensed matter; Mechanical properties of nanoscale materials; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Physics
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp301048p

Structural, electronic, and mechanical properties of single-walled chrysotile nanotubes have been investigated using the self-consistent charge density-functional tight-binding method (SCC-DFTB). The naturally occurring chrysotile nanotubes (NTs) are composed of brucite, Mg(OH)2, layer in the outer side and tridymite, SiO2, in the inner side. The zigzag (17,0)–(45,0) and armchair (9,9)–(29,29) chrysotile nanotubes, which correspond to the radii ranging from 16 to 47 Å, have been calculated. The SCC-DFTB results are in good agreement with available experimental and previously published theoretical results. The chrysotile nanotubes are estimated to be insulator with band gap of 10 eV independently of their chirality and size, and the Young’s moduli are estimated to be in the range of 261–323 GPa. In addition, we have shown that the chirality of the NTs does not affect their stability, and the variant with brucite in the inner side and the tridymite in the outer side of the nanotube is indeed less stable with respect to the inverse case.