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

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.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0004-3FD2-9 Version Permalink: https://hdl.handle.net/21.11116/0000-0004-3FD3-8

Genre: Journal Article

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Creators:
Saitow, Masaaki¹, Author
Dutta, Achintya K.², Author
Neese, Frank³, Author

Affiliations:
1Department of Chemistry, Graduate School of Science, Nagoya University, 1-5 Chikusa-ku, Nagoya, Aichi 464-8602, Japan, ou_persistent22
2Indian Institute of Technology Bombay, Mumbai 400076, India, ou_persistent22
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710

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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.

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Language(s): eng - English

Dates: Submitted: 2018-09-03Accepted: 2018-10-04Published Online: 2018-10-16Date issued: 2019-01-01

Publication Status: Issued

Pages: 5

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Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1246/bcsj.20180254

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Title: Bulletin of the Chemical Society of Japan

Other : BCSJ

Abbreviation : Bull. Chem. Soc. Jap.

Source Genre: Journal

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Publ. Info: Tokyo : Chemical Society of Japan

Pages: - Volume / Issue: 92 (1) Sequence Number: - Start / End Page: 170 - 174 Identifier: ISSN: 0009-2673
CoNE: https://pure.mpg.de/cone/journals/resource/954925389244