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

Bo PengNiranjan GovindEdoardo ApraMichael KlemmJeff R HammondKarol Kowalski
Published in: The journal of physical chemistry. A (2017)
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 C20nH20 models with n = 2-6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 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.
Keyphrases
  • density functional theory
  • walled carbon nanotubes
  • molecular dynamics
  • case control
  • room temperature
  • molecular dynamics simulations
  • mass spectrometry
  • solar cells
  • tandem mass spectrometry
  • electron microscopy