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  Oganesson Is a Semiconductor: On the Relativistic Band‐Gap Narrowing in the Heaviest Noble‐Gas Solids

Mewes, J.-M., Jerabek, P., Smits, O. R., & Schwerdtfeger, P. (2019). Oganesson Is a Semiconductor: On the Relativistic Band‐Gap Narrowing in the Heaviest Noble‐Gas Solids. Angewandte Chemie, International Edition, 58(40), 14260-14264. doi:10.1002/anie.201908327.

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 Creators:
Mewes, Jan-Michael1, 2, Author
Jerabek, Paul3, Author              
Smits, Odile R.1, Author
Schwerdtfeger, Peter1, Author
Affiliations:
1Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, 0632 Auckland, New Zealnad, ou_persistent22              
2Mulliken Center for Theoretical Chemistry, University of Bonn, Behringstr. 4, 53115 Bonn, Germany, ou_persistent22              
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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Free keywords: band gap; noble gases; oganesson; radon; superheavy elements
 Abstract: Oganesson (Og) is the most recent addition to Group 18. Investigations of its atomic electronic structure have unraveled a tremendous impact of relativistic effects, raising the question whether the heaviest noble gas lives up to its position in the periodic table. To address the issue, we explore the electronic structure of bulk Og by means of relativistic Kohn–Sham density functional theory and many‐body perturbation theory in the form of the GW method. Calculating the band structure of the noble‐gas solids from Ne to Og, we demonstrate excellent agreement for the band gaps of the experimentally known solids from Ne to Xe and provide values of 7.1 eV and 1.5 eV for the unknown solids of Rn and Og. While this is in line with periodic trends for Rn, the band gap of Og completely breaks with these trends. The surprisingly small band gap of Og moreover means that, in stark contrast to all other noble‐gas solids, the solid form of Og is a semiconductor.

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Language(s): eng - English
 Dates: 2019-07-042019-07-252019-10-01
 Publication Status: Published in print
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/anie.201908327
 Degree: -

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Title: Angewandte Chemie, International Edition
  Abbreviation : Angew. Chem., Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 58 (40) Sequence Number: - Start / End Page: 14260 - 14264 Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851