Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory-Reference-Cited by-同舟云学术

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

Published:2019 Issue:33 Volume:21 Page:18048-18058
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Trombach Lukas¹²³⁴⁵^ORCID,Ehlert Sebastian⁶⁷⁸⁹¹⁰,Grimme Stefan⁶⁷⁸⁹¹⁰^ORCID,Schwerdtfeger Peter¹²³⁴⁵,Mewes Jan-Michael¹²³⁴⁵^ORCID

Affiliation:

1. Centre for Theoretical Chemistry and Physics

2. The New Zealand Institute for Advanced Study

3. Massey University Auckland

4. 0632 Auckland

5. New Zealand

6. Mulliken Center for Theoretical Chemistry

7. Institut für Physikalische und Theoretische Chemie

8. Universität Bonn

9. D-53115 Bonn

10. Germany

Abstract

Presenting an accurate yet efficient plane-wave DFT approach for the computational exploration of the bulk properties of the super-heavy main-group elements including copernicium (Cn–Og, Z = 112–118).

Funder

Alexander von Humboldt-Stiftung

Royal Society of New Zealand

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP02455G

Reference82 articles.

1. The discovery of the heaviest elements

2. Super-heavy nuclei

3. A beachhead on the island of stability

4. Predicting the properties of the 113-120 transactinide elements

5. Chemistry of the Heaviest Elements- One Atom at a Time

Cited by 35 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Theoretical predictions of properties and adsorption behaviour of a superheavy element Ts and its lighter homolog At, and of their various gas-phase compounds, on hydroxylated quartz surfaces from periodic DFT calculations;Molecular Physics;2024-06-11

2. Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo;Computer Physics Communications;2024-02

3. Uncovering chemical homology of superheavy elements: a close look at astatine;Physical Chemistry Chemical Physics;2024

4. Extension of the D3 and D4 London dispersion corrections to the full actinides series;Physical Chemistry Chemical Physics;2024

5. Tuning the electronic structure of gold cluster-assembled materials by altering organophosphine ligands;Physical Chemistry Chemical Physics;2024