Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces

We have explored the effects of atoms under-coordination on surface structure relaxation, binding energy shift of W stepped surfaces and valence charge polarization by the method of incorporating bond order-length-strength (BOLS) correlation mechanism into high-resolution X-ray photoluminescence spe...

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Main Authors: Wang, Yan, Zhang, Xi, Nie, Yanguang, Sun, Changqing
Other Authors: School of Electrical and Electronic Engineering
Format: Article
Language:English
Published: 2013
Subjects:
Online Access:https://hdl.handle.net/10356/105521
http://hdl.handle.net/10220/17734
http://dx.doi.org/10.1016/j.physb.2011.09.117
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1055212019-12-06T21:52:56Z Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces Wang, Yan Zhang, Xi Nie, Yanguang Sun, Changqing School of Electrical and Electronic Engineering DRNTU::Engineering::Electrical and electronic engineering We have explored the effects of atoms under-coordination on surface structure relaxation, binding energy shift of W stepped surfaces and valence charge polarization by the method of incorporating bond order-length-strength (BOLS) correlation mechanism into high-resolution X-ray photoluminescence spectra (XPS) measurements as well as density functional theory (DFT) calculations. Results show that the 4f7/2 energy levels of bulk, surface skin and step edge W atoms shift deeper from 2.17 to 2.69 eV with respect to that of the isolated W (28.91±0.01 eV) atoms, while the valence charge energy shift upper from inner to outer layer and from bulk to stepped edge. The surface bond contraction occurs around under-coordinated atoms after geometry relaxation calculation. Consistency among BOLS calculations, DFT calculation and experimental measurements clarifies that the surface bond contraction and consolidation due to the effects of under-coordination atoms induce potential trap depression, which provides perturbation to the Hamiltonian and hence contributes to the surface core level shift deeper, and that the surface valence charge are polarized by the densely trapped core-level electrons to upper energy. 2013-11-15T07:40:03Z 2019-12-06T21:52:56Z 2013-11-15T07:40:03Z 2019-12-06T21:52:56Z 2011 2011 Journal Article Wang, Y., Zhang, X., Nie, Y., & Sun, C. (2011). Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces. Physica B : condensed matter, 407(1), 49-53. 0921-4526 https://hdl.handle.net/10356/105521 http://hdl.handle.net/10220/17734 http://dx.doi.org/10.1016/j.physb.2011.09.117 en Physica B : condensed matter
institution Nanyang Technological University
building NTU Library
country Singapore
collection DR-NTU
language English
topic DRNTU::Engineering::Electrical and electronic engineering
spellingShingle DRNTU::Engineering::Electrical and electronic engineering
Wang, Yan
Zhang, Xi
Nie, Yanguang
Sun, Changqing
Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces
description We have explored the effects of atoms under-coordination on surface structure relaxation, binding energy shift of W stepped surfaces and valence charge polarization by the method of incorporating bond order-length-strength (BOLS) correlation mechanism into high-resolution X-ray photoluminescence spectra (XPS) measurements as well as density functional theory (DFT) calculations. Results show that the 4f7/2 energy levels of bulk, surface skin and step edge W atoms shift deeper from 2.17 to 2.69 eV with respect to that of the isolated W (28.91±0.01 eV) atoms, while the valence charge energy shift upper from inner to outer layer and from bulk to stepped edge. The surface bond contraction occurs around under-coordinated atoms after geometry relaxation calculation. Consistency among BOLS calculations, DFT calculation and experimental measurements clarifies that the surface bond contraction and consolidation due to the effects of under-coordination atoms induce potential trap depression, which provides perturbation to the Hamiltonian and hence contributes to the surface core level shift deeper, and that the surface valence charge are polarized by the densely trapped core-level electrons to upper energy.
author2 School of Electrical and Electronic Engineering
author_facet School of Electrical and Electronic Engineering
Wang, Yan
Zhang, Xi
Nie, Yanguang
Sun, Changqing
format Article
author Wang, Yan
Zhang, Xi
Nie, Yanguang
Sun, Changqing
author_sort Wang, Yan
title Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces
title_short Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces
title_full Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces
title_fullStr Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces
title_full_unstemmed Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces
title_sort under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at w stepped surfaces
publishDate 2013
url https://hdl.handle.net/10356/105521
http://hdl.handle.net/10220/17734
http://dx.doi.org/10.1016/j.physb.2011.09.117
_version_ 1681038103734648832