Single wall carbon nanotubes density of states: comparison of experiment and theory

We study the electronic structure of a variety of single wall carbon nanotubes and report density of states obtained with the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation and hybrid PBE0 approximation of density functional theory using Gaussian orbitals and periodic boundary condi...

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Bibliographic Details
Published inChemical physics letters Vol. 370; no. 5; pp. 597 - 601
Main Authors Avramov, Pavel V., Kudin, Konstantin N., Scuseria, Gustavo E.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 21.03.2003
Elsevier Science
Subjects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals
Exact sciences and technology
Physics
Single particle states
Density of states
Electronic structure
Theoretical study
Density functional method
Carbon nanotubes
Experimental study
Nanostructured materials
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Summary:We study the electronic structure of a variety of single wall carbon nanotubes and report density of states obtained with the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation and hybrid PBE0 approximation of density functional theory using Gaussian orbitals and periodic boundary conditions. PBE gives very good results for metallic tubes but the addition of a portion of exact exchange in the hybrid PBE0 functional worsens the agreement between experiment and theory. On the other hand, the PBE0 hybrid significantly improves the theoretical predictions (compared to PBE) for semiconducting tubes.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(03)00113-1