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Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics

M. Utecht, R. E. Palmer, T. Klamroth, Richard Palmer Orcid Logo

Physical Review Materials, Volume: 1, Issue: 2

Swansea University Author: Richard Palmer Orcid Logo

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DOI (Published version): 10.1103/PhysRevMaterials.1.026001

Abstract

We present a cluster model to describe the localization of hot charge carriers on the Si(111)-7×7 surface, which leads to (nonlocal) desorption of chlorobenzene molecules in scanning tunneling microscope (STM) manipulation experiments. The localized charge carriers are modeled by a small cluster. By...

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Published in: Physical Review Materials
ISSN: 2475-9953
Published: 2017
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URI: https://cronfa.swan.ac.uk/Record/cronfa38242
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first_indexed 2018-01-22T14:26:12Z
last_indexed 2018-03-12T20:27:58Z
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spelling 2018-03-12T14:25:15.5751319 v2 38242 2018-01-22 Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics 6ae369618efc7424d9774377536ea519 0000-0001-8728-8083 Richard Palmer Richard Palmer true false 2018-01-22 MECH We present a cluster model to describe the localization of hot charge carriers on the Si(111)-7×7 surface, which leads to (nonlocal) desorption of chlorobenzene molecules in scanning tunneling microscope (STM) manipulation experiments. The localized charge carriers are modeled by a small cluster. By means of quantum chemical calculations, this cluster model explains many experimental findings from STM manipulation. We show that the negative charge is mainly localized in the surface, while the positive one also resides on the molecule. Both resonances boost desorption: In the negative resonance the adatom is elevated; in the positive one the chemisorption bond between the silicon surface adatom and chlorobenzene is broken. We find normal modes promoting desorption matching experimental low-temperature activation energies for electron- and hole-induced desorption. Journal Article Physical Review Materials 1 2 2475-9953 12 7 2017 2017-07-12 10.1103/PhysRevMaterials.1.026001 COLLEGE NANME Mechanical Engineering COLLEGE CODE MECH Swansea University 2018-03-12T14:25:15.5751319 2018-01-22T12:59:32.6304318 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering M. Utecht 1 R. E. Palmer 2 T. Klamroth 3 Richard Palmer 0000-0001-8728-8083 4 0038242-22012018130314.pdf utecht2017.pdf 2018-01-22T13:03:14.2930000 Output 973888 application/pdf Accepted Manuscript true 2018-01-22T00:00:00.0000000 true eng
title Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics
spellingShingle Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics
Richard Palmer
title_short Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics
title_full Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics
title_fullStr Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics
title_full_unstemmed Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics
title_sort Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7×7 surface: Resonance localization, vibrational activation, and surface dynamics
author_id_str_mv 6ae369618efc7424d9774377536ea519
author_id_fullname_str_mv 6ae369618efc7424d9774377536ea519_***_Richard Palmer
author Richard Palmer
author2 M. Utecht
R. E. Palmer
T. Klamroth
Richard Palmer
format Journal article
container_title Physical Review Materials
container_volume 1
container_issue 2
publishDate 2017
institution Swansea University
issn 2475-9953
doi_str_mv 10.1103/PhysRevMaterials.1.026001
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 - Mechanical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Mechanical Engineering
document_store_str 1
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description We present a cluster model to describe the localization of hot charge carriers on the Si(111)-7×7 surface, which leads to (nonlocal) desorption of chlorobenzene molecules in scanning tunneling microscope (STM) manipulation experiments. The localized charge carriers are modeled by a small cluster. By means of quantum chemical calculations, this cluster model explains many experimental findings from STM manipulation. We show that the negative charge is mainly localized in the surface, while the positive one also resides on the molecule. Both resonances boost desorption: In the negative resonance the adatom is elevated; in the positive one the chemisorption bond between the silicon surface adatom and chlorobenzene is broken. We find normal modes promoting desorption matching experimental low-temperature activation energies for electron- and hole-induced desorption.
published_date 2017-07-12T03:48:21Z
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score 11.013148

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