2000/07/31 by Marcos Veríssimo-Alves, Marcos Verissimo-Alves, Rodrigo B. Capaz +5 · 76 citations
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Atomic physics #Carbon Nanotubes in Composites #Carbon nanotube #Condensed matter physics #Electron #Graphene research and applications #Materials science #Mechanical and Optical Resonators #Molecular physics #Molecule #Nanotechnology #Physics #Polaron #Quantum mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.86.3372
published in Physical Review Letters 86(15), 3372-3375 (American Physical Society) · Revtex preprint format, 12 pages, 2 eps figures, source in LaTeX. Accepted for publication in Physical Review Letters
arxiv created 2001/02/20 · openalex publication_date 2001/04/09 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We use ab initio total-energy calculations to predict the existence of polarons in semiconducting carbon nanotubes (CNTs). We find that the CNTs' band edge energies vary linearly and the elastic energy increases quadratically with both radial and with axial distortions, leading to the spontaneous formation of polarons. Using a continuum model parametrized by the ab initio calculations, we estimate electron and hole polaron lengths, energies, and effective masses and analyze their complex dependence on CNT geometry. Implications of polaron effects on recently observed electro- and optomechanical behavior of CNTs are discussed.