Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory — Masaaki Saitow (2018) | RDL Network
Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory
Bulletin of the Chemical Society of Japan 92(1): 170-174
Single-walled carbon nanotubes (SWCNTs) possess novel conducting properties and high potential as a building block for molecular electronic devices. In this paper, we report accurate ionization potentials, electron affinities and electronegativities for large SWCNTs using our state-of-the-art implementations of reduced-scaling coupled-cluster method (DLPNO-CCSD(T)) using triple zeta basis set.
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