title: Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.
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 C20nH20models with n = 2-6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20systems 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.
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory , K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Bo
authors.initials: B
authors.lastname: Peng
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory , K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Niranjan
authors.initials: N
authors.lastname: Govind
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory , K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Edoardo
authors.identifier: http://orcid.org/0000-0001-5955-0734
authors.initials: E
authors.lastname: Aprà
authors.affiliation: Intel Deutschland GmbH, Feldkirchen , Munich 08016, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Klemm
authors.affiliation: Intel Corporation , Portland, Oregon 97124, United States.
authors.forename: Jeff R
authors.initials: JR
authors.lastname: Hammond
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory , K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Karol
authors.identifier: http://orcid.org/0000-0001-6357-785X
authors.initials: K
authors.lastname: Kowalski