Using DFT theory, we calculated theoretically photoluminescence (PL) spectra of double-walled carbon nanotubes (DWCNTs). Using the supercomputer (LNS) tool, the photoluminescence spectra for eight double-walled nanotubes were calculated with the Gaussian09 software; the DWCNTs built are of the armchair/armchair type, (3,3)/(2,2), (6,6)/(3,3), (8,8)/(4,4), (10,10)/(5,5), (12,12)/(6,6), (14,14)/(7,7), (16,16)/(8,8) and (18,18)/(9,9). The calculations were obtained taking into account different DWCNT lengths ranging from 4.9 Å to 23.4 Å when changing the chirality (n, m) of the double-walled carbon nanotubes, as well as we considered the increase in their inter-radial distance ranging from 0.18 ≤ dR ≤ 0.62 nm. The objective of this work focuses on investigating the DWCNTs PL considering different atomic arrangements. The calculation was performed at a DFT level in which we used the Generalized Gradient Approximation (GGA) to establish the molecular geometries and the fundamental state energies. To obtain the results of the PL spectra, the DWCNTs were optimized in their ground state, with the hybrid function CAM-B3LYP, which is a mixed functional exchange and correlation and the base set that was used is the 6–31 G.
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“The authors thankfully acknowledge the computer resources, technical expertise and support provided by the Laboratorio Nacional de Supercómputo del Sureste de México”. This work has also been partially supported by Project 100145955-VIEP2018. NDET is grateful for the Posdoctoral Scholarship provided by CONACYT with Project No. 229741.
Koyama, T., Asada, Y., Hikosaka, N., Miyata, Y., Shinohara, H., Nakamura, A.: Ultrafast exciton energy transfer between nanoscales coaxial cylinders: intertube transfer and luminescence quenching in double-walled carbon nanotubes. ACS Nano 5(7), 5881–5887 (2011). https://doi.org/10.1021/nn201661qCrossRefGoogle Scholar
Kishi, N., Kikuchi, S., Ramesh, P., Sugai, T., Watanabe, Y., Shinohara, H.: Enhanced photoluminescence from very thin double-wall carbon nanotubes synthesized by the zeolite-CCVD method. J. Phys. Chem. B 110(49), 24816–24821 (2006). https://doi.org/10.1021/jp062709jCrossRefGoogle Scholar