Density Functional Tight-Binding Studies of Carbon Nanotube Structures

A molecular dynamics study of the variations in the elastic properties of single-walled carbon nanotubes with tube radius, length and chirality

“…The theoretical (Cai and Wang, 2006;Hernandez et al, 1998;Lu, 1997;Peralta-Inga et al, 2003;Sánchez-Portal et al, 1999;Van Lier et al, 2000;Wang et al, 2004;Xang and Wang, 2004;Yakobson et al, 1996) and experimental (Krishnan et al, 1998;Treacy et al, 1996;Tombler et al, 2000;Wong et al, 1997) results obtained for the Young's moduli of CNTs vary widely. Lu (1997) established an average Young's modulus of approximately 1 TPa for a series of SWCNTs using an empirical force-constant model and concluded that the modulus is insensitive to the tube's structural parameters, e.g., its radius and helicity.…”

“…Yakobson et al (1996) simulated the structural instability of SWCNTs under axial compression and obtained Young's moduli ranging from 1.4 to 5.5 TPa. Quantum mechanical-based methods such as the ab initio and tight-binding (TB) schemes have also been employed to predict the Young's moduli of nanotubes (Hernandez et al, 1998;Peralta-Inga et al, 2003;Sánchez-Portal et al, 1999;Van Lier et al, 2000). For example, Sánchez-Portal et al (1999) performed ab initio calculations based on pseudo-potential density function theory and reported that the Young's moduli of SWCNTs range from 0.95 to 1.10 TPa.…”

Interplay of Thermochemistry and Structural Chemistry, the Journal (Volume 14, 2003) and the Discipline

“…Issue five's first article is by Peralta-Inga et al In it they model carbon nanotubes with a specific focus on tube length as related to bond length [77]. They note that as the tube radius increases, the atomic strain energy of carbon in the nanotubes decreases steadily (which is sensible, since the larger the radius, the more plane-like any individual carbon's bond curvatures would be, and so ever improved π overlap between neighboring atoms).…”

The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study

“…After the discovery of carbon nanotube (CNT) by Iijima [1], the properties of the electronic structure of this fascinating novel material have intensively been investigated by numerous researchers [2][3][4][5][6]. Depending on the tubular diameter and chirality, CNTs exhibit metallic or semiconducting behavior that makes their synthesis for specific purposes difficult [7].…”