Polymer adhesion

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastabl...

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Published in:Physical Review B
Main Authors: Johnston, Karen, Nieminen, Risto M.
Other Authors: Department of Applied Physics, Aalto-yliopisto, Aalto University
Format: Article in Journal/Newspaper
Language:English
Published: 2007
Subjects:
Carbonic acid
Online Access:https://aaltodoc.aalto.fi/handle/123456789/31178
https://doi.org/10.1103/PhysRevB.76.085402
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spelling ftaaltouniv:oai:aaltodoc.aalto.fi:123456789/31178 2023-05-15T15:52:32+02:00 Polymer adhesion Johnston, Karen Nieminen, Risto M. Department of Applied Physics Aalto-yliopisto Aalto University 2007-08-02 application/pdf https://aaltodoc.aalto.fi/handle/123456789/31178 https://doi.org/10.1103/PhysRevB.76.085402 en eng PHYSICAL REVIEW B Volume 76, issue 8 Johnston , K & Nieminen , R M 2007 , ' Polymer adhesion : First-principles calculations of the adsorption of organic molecules onto Si surfaces ' , Physical Review B , vol. 76 , no. 8 , 085402 , pp. 1-8 . https://doi.org/10.1103/PhysRevB.76.085402 1098-0121 1550-235X PURE UUID: ced6adf6-b5e2-45bd-a6b2-f19590f7b691 PURE ITEMURL: https://research.aalto.fi/en/publications/ced6adf6-b5e2-45bd-a6b2-f19590f7b691 PURE LINK: http://www.scopus.com/inward/record.url?scp=34547677691&partnerID=8YFLogxK PURE FILEURL: https://research.aalto.fi/files/14663330/PhysRevB.76.085402.pdf https://aaltodoc.aalto.fi/handle/123456789/31178 URN:NBN:fi:aalto-201805222618 doi:10.1103/PhysRevB.76.085402 openAccess A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä publishedVersion 2007 ftaaltouniv https://doi.org/10.1103/PhysRevB.76.085402 2022-12-15T19:17:21Z The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak. Peer reviewed Article in Journal/Newspaper Carbonic acid Aalto University Publication Archive (Aaltodoc) Physical Review B 76 8
institution Open Polar
collection Aalto University Publication Archive (Aaltodoc)
op_collection_id ftaaltouniv
language English
description The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si (001) - (2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid, H2 C O3, and propane, C3 H8, dissociate on contact with the surface. Passivation of the Si surface with H atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak. Peer reviewed
author2 Department of Applied Physics
Aalto-yliopisto
Aalto University
format Article in Journal/Newspaper
author Johnston, Karen
Nieminen, Risto M.
spellingShingle Johnston, Karen
Nieminen, Risto M.
Polymer adhesion
author_facet Johnston, Karen
Nieminen, Risto M.
author_sort Johnston, Karen
title Polymer adhesion
title_short Polymer adhesion
title_full Polymer adhesion
title_fullStr Polymer adhesion
title_full_unstemmed Polymer adhesion
title_sort polymer adhesion
publishDate 2007
url https://aaltodoc.aalto.fi/handle/123456789/31178
https://doi.org/10.1103/PhysRevB.76.085402
genre Carbonic acid
genre_facet Carbonic acid
op_relation PHYSICAL REVIEW B
Volume 76, issue 8
Johnston , K & Nieminen , R M 2007 , ' Polymer adhesion : First-principles calculations of the adsorption of organic molecules onto Si surfaces ' , Physical Review B , vol. 76 , no. 8 , 085402 , pp. 1-8 . https://doi.org/10.1103/PhysRevB.76.085402
1098-0121
1550-235X
PURE UUID: ced6adf6-b5e2-45bd-a6b2-f19590f7b691
PURE ITEMURL: https://research.aalto.fi/en/publications/ced6adf6-b5e2-45bd-a6b2-f19590f7b691
PURE LINK: http://www.scopus.com/inward/record.url?scp=34547677691&partnerID=8YFLogxK
PURE FILEURL: https://research.aalto.fi/files/14663330/PhysRevB.76.085402.pdf
https://aaltodoc.aalto.fi/handle/123456789/31178
URN:NBN:fi:aalto-201805222618
doi:10.1103/PhysRevB.76.085402
op_rights openAccess
op_doi https://doi.org/10.1103/PhysRevB.76.085402
container_title Physical Review B
container_volume 76
container_issue 8
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