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

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• 作者：Bo Peng ; Niranjan Govind ; Edoardo ApràMichael Klemm ; Jeff R. Hammond ; Karol Kowalski
• 刊名：Journal of Physical Chemistry A
• 出版年：2017
• 出版时间：February 16, 2017
• 年：2017
• 卷：121
• 期：6
• 页码：1328-1335
• 全文大小：435K
• ISSN：1520-5215

文摘

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.