Mechanical and electronic properties of carbon nanobuds: First-principles study

Autor:	F. Montazar, M. Ghorbanzadeh Ahangari, M.D. Ganji
Rok vydání:	2015
Předmět:	Materials science Fullerene Modulus General Chemistry Carbon nanotube Condensed Matter Physics law.invention Metal Carbon nanobud Zigzag law Computational chemistry Chemical physics visual_art Materials Chemistry visual_art.visual_art_medium Molecule Density functional theory
Zdroj:	Solid State Communications. 203:58-62
ISSN:	0038-1098
DOI:	10.1016/j.ssc.2014.11.019
Popis:	Carbon nanobuds (CNBs), a novel carbon nanostructure, can be engineered by attaching C 60 (buckyballs) onto the sidewall of a single-walled carbon nanotube (SWCNT). Density functional theory (DFT) calculations are used to investigate the structural, electronic and mechanical properties of armchair (6, 6) and zigzag (10, 0) CNBs. Based on an electronic density of states (DOS) plot, we observed that all CNBs are semiconducting regardless of whether the original SWCNT base is metallic or semiconducting. Our results also indicate that the C-C distances in the C 60 molecule and SWCNTs around the attachment region are increased significantly from the original distance. Furthermore, we also observed that the Young׳s modulus of the CNBs decreased when attaching a fullerene C 60 molecule on the surface of zigzag and armchair SWCNTs. In addition, we demonstrate that the Young׳s modulus of (10, 0) CNB is lower than that of (6, 6) CNB.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4655e1098b394834ca935ec652adc917 https://doi.org/10.1016/j.ssc.2014.11.019 Zobrazit plný text záznamu Full Text from ScienceDirect