Accurate Ionization Potentials, Electron Affinities and Electronegativities of 
Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory

Saitow, Masaaki; Dutta, Achintya K.; Neese, Frank

doi:10.1246/bcsj.20180254

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Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory

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Neese, Frank
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Saitow, M., Dutta, A. K., & Neese, F. (2019). 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. doi:10.1246/bcsj.20180254.

Cite as: https://hdl.handle.net/21.11116/0000-0004-3FD2-9

Abstract

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.