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The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem

H. Li, Roland Gillen Orcid Logo, J. Robertson

AIP Advances, Volume: 6, Issue: 6

Swansea University Author: Roland Gillen Orcid Logo

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DOI (Published version): 10.1063/1.4954032

Abstract

The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electro...

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Published in: AIP Advances
ISSN: 2158-3226
Published: AIP Publishing 2016
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spelling v2 66676 2024-06-11 The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem 8fd99815709ad1e4ae52e27f63257604 0000-0002-7913-0953 Roland Gillen Roland Gillen true false 2024-06-11 ACEM The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied. The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation. Journal Article AIP Advances 6 6 AIP Publishing 2158-3226 10 6 2016 2016-06-10 10.1063/1.4954032 COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University The author J.R. and H.L. thank EC project GRAFOL, CP-IP 285275 and EPSRC (grant reference no. EP/M009297), and Chinese Postdoctoral Science Foundation, respectively, for financial support. This work was supported by the Darwin Supercomputer of the University of Cambridge High Performance Computing Service and Tsinghua National Laboratory for Information Science and Technology. 2024-08-15T10:17:24.5713539 2024-06-11T13:01:19.5482148 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering H. Li 1 Roland Gillen 0000-0002-7913-0953 2 J. Robertson 3 66676__31114__e942cbb1a789403bb67ec72cb02d5e45.pdf 66676.VoR.pdf 2024-08-15T10:16:01.9841271 Output 6675416 application/pdf Version of Record true Copyright: 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license. true eng http://creativecommons.org/licenses/by/4.0/
title The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem
spellingShingle The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem
Roland Gillen
title_short The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem
title_full The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem
title_fullStr The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem
title_full_unstemmed The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem
title_sort The screening effects of the screened exchange hybrid functional in surface systems: A case study on the CO/Pt(111) problem
author_id_str_mv 8fd99815709ad1e4ae52e27f63257604
author_id_fullname_str_mv 8fd99815709ad1e4ae52e27f63257604_***_Roland Gillen
author Roland Gillen
author2 H. Li
Roland Gillen
J. Robertson
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container_title AIP Advances
container_volume 6
container_issue 6
publishDate 2016
institution Swansea University
issn 2158-3226
doi_str_mv 10.1063/1.4954032
publisher AIP Publishing
college_str Faculty of Science and Engineering
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hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
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description The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied. The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.
published_date 2016-06-10T10:17:23Z
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