skip to main content

SciTech ConnectSciTech Connect

Title: Ab-initio study of structural, mechanical and electronic properties of functionalized carbon nanotubes

We present exemplary results of extensive studies of structural, mechanical and electronic properties of covalent functionalization of carbon nanotubes (CNTs). We report new results for metallic (9,0), and semiconducting (10,0) single-wall carbon nanotubes (CNT) functionalized with -COOH, -OH, and both groups with concentration up to 12.5%. Our studies are performed in the framework of the density functional theory (DFT). We discuss here the stability, local and global changes in structure, elastic moduli (Young's, Shear, and Bulk), electronic structure and resulting band gaps, as a function of the density of the adsorbed molecules.
Authors:
; ;  [1]
  1. Faculty of Physics, University of Warsaw, ul. Hoza 69, 00-681 Warszawa (Poland)
Publication Date:
OSTI Identifier:
22261764
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1566; Journal Issue: 1; Conference: ICPS 2012: 31. international conference on the physics of semiconductors, Zurich (Switzerland), 29 Jul - 3 Aug 2012; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; CARBON NANOTUBES; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE