Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

Bo Peng; Niranjan Govind; Edoardo Aprà; Michael Klemm; Jeff R Hammond; Karol Kowalski

doi:10.1021/acs.jpca.6b10874

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

J Phys Chem A. 2017 Feb 16;121(6):1328-1335. doi: 10.1021/acs.jpca.6b10874. Epub 2017 Feb 3.

Authors

Bo Peng¹, Niranjan Govind¹, Edoardo Aprà¹, Michael Klemm², Jeff R Hammond³, Karol Kowalski¹

Affiliations

¹ William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory , K8-91, P.O. Box 999, Richland, Washington 99352, United States.
² Intel Deutschland GmbH, Feldkirchen , Munich 08016, Germany.
³ Intel Corporation , Portland, Oregon 97124, United States.

PMID: 28102672
DOI: 10.1021/acs.jpca.6b10874

Abstract

In this paper, we apply equation-of-motion coupled cluster (EOM-CC) methods in the studies of the vertical ionization potentials (IPs) and electron affinities (EAs) for a series of single-walled carbon nanotubes (SWCNT). The EOM-CC formulations for IPs and EAs employing excitation manifolds spanned by single and double excitations (IP/EA-EOM-CCSD) are used to study the IPs and EAs of the SWCNTs as a function of the nanotube length. Several armchair nanotubes corresponding to C_20nH₂₀ models with n = 2-6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C_20nH₂₀ systems remains, to a large extent, independent of the nanotube length. We also compare IP/EA-EOM-CCSD results with those obtained with coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density functional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.