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Volumn 95, Issue 15, 2009, Pages

Structural instability of single wall carbon nanotube edges from first principles

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO SIMULATIONS; CHEMICAL ACTIVITIES; EDGE-ATOMS; FIRST-PRINCIPLES; SINGLE WALL CARBON NANOTUBES; STRUCTURAL CHANGE; STRUCTURAL INSTABILITY; ZIG-ZAG NANOTUBES;

EID: 70350077531     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3250159     Document Type: Article
Times cited : (6)

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    • The first principles calculations are carried out with the SIESTA (Ref.) implementation of density functional theory within the local-density approximation as parameterized by Perdew and Zunger (Ref.). The core electrons are replaced by nonlocal norm conserving pseudopotentials following a Troullier and Martins scheme (Ref.), and the valence electrons are described by a linear combination of double- , singly polarized basis sets of localized atomic orbitals.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.