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Ab Initio Electronic Circular Dichroism of Fullerenes, Single‐Walled Carbon Nanotubes , and Ligand‐Protected Metal Nanoparticles
Author(s) -
Noguez Cecilia,
Hidalgo Francisco
Publication year - 2014
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.22348
Subject(s) - chemistry , circular dichroism , fullerene , chirality (physics) , carbon nanotube , nanoparticle , ab initio , magnetic circular dichroism , ab initio quantum chemistry methods , chemical physics , nanostructure , nanotechnology , crystallography , molecular physics , computational chemistry , materials science , molecule , physics , spectral line , organic chemistry , chiral symmetry breaking , quantum mechanics , astronomy , nambu–jona lasinio model , quark
The versatility and applicability of a time‐perturbed density functional method implemented within the SIESTA program package to calculate electronic circular dichroism of diverse nanoparticles is discussed. Results for nanostructures, such as fullerenes, single‐wall carbon nanotubes , as well as metallic nanoparticles composed of up to hundreds of atoms were examined by comparison with previously reported experimental and theoretical results. In all cases, the calculated electronic circular dichroism shows very good consistency with other calculations, and a remarkable agreement with experiments. It is concluded that such a high‐level method provides theoretical support for the quantification, understanding, and prediction of chirality and its measurement in nanostructures. It is expected that this information would be useful to motivate further experimental studies and interpretation of optical activity in terms of electronic circular dichroism in novel nanostructures. Chirality 26:553–562, 2014 . © 2014 Wiley Periodicals, Inc.