Ab initio calculations of the optical properties of 4-Å-diameter single-walled nanotubes

By M. Machoň, S. Reich, C. Thomsen, D. Sánchez-Portal, P. Ordejón. 2002

192 citations recorded by the source corpus.

We performed density-functional theory calculations in the local-density approximation of the structural, electronic, and optical properties of 4-$\mathrm{\AA{}}$-diameter single-walled carbon nanotubes. The calculated relaxed geometries show significant deviations from the ideal rolled graphene sheet configuration. We study the effect of the geometry on the electronic band structure finding the metallic character of the (5,0) nanotube to be a consequence of the high curvature of the nanotube wall. Calculations of the dielectric function and optical absorption of the isolated nanotubes were performed under light polarized parallel and perpendicular to the tube axis. We compare our results to measurements of the optical absorption of zeolite-grown nanotubes and are able to assign the observed maxima to the nanotube chiralities.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/707d249fbacbce6aad8d79a25d2039060d3b0b79

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In Materials Chemistry

1. Ahmad Aqel
2. K. A. El-Nour
3. A. Al-Warthan
4. Reda A. Ammar

Citations in the corpus

• Electronic and transport properties of nanotubes (2007, unknown): “Dubay et al., 2002; Liu and Chan, 2002; Machón et al., 2002; Cabria et al., 2003".”
• Carbon nanotubes, science and technology part (I) structure, synthesis and characterisation (2012, background): “However, some authors have recently studied CNTs at the theoretical limit of 0.4 nm in diameter (Tang et al., 2003; Qin et al., 2000; Liang et al., 2002; Sano et al., 2002; Zhao et al., 2004; Tang et al., 2003; Agrawal et al., 2004; Machon et al., 2002).”