Multiscale modelling of molecular monolayers adsorbed on silicon

Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Cleri, F. [verfasserIn] Letardi, S.

Format:	Artikel
Sprache:	Englisch

Erschienen:	2006

Schlagwörter:	Alkyl Chain Tilt Angle Head Group Precession Angle Dense Monolayer

Systematik:	UA 9001.A

Anmerkung:	© Springer-Verlag 2006

Übergeordnetes Werk:	Enthalten in: Applied physics. A, Materials science & processing - Springer-Verlag, 1981, 86(2006), 3 vom: 22. Nov., Seite 293-300
Übergeordnetes Werk:	volume:86 ; year:2006 ; number:3 ; day:22 ; month:11 ; pages:293-300

Links:	Volltext

DOI / URN:	10.1007/s00339-006-3762-2

Katalog-ID:	OLC2074179081

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allfields	10.1007/s00339-006-3762-2 doi (DE-627)OLC2074179081 (DE-He213)s00339-006-3762-2-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Cleri, F. verfasserin aut Multiscale modelling of molecular monolayers adsorbed on silicon 2006 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2006 Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. Alkyl Chain Tilt Angle Head Group Precession Angle Dense Monolayer Letardi, S. aut Enthalten in Applied physics. A, Materials science & processing Springer-Verlag, 1981 86(2006), 3 vom: 22. Nov., Seite 293-300 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:86 year:2006 number:3 day:22 month:11 pages:293-300 https://doi.org/10.1007/s00339-006-3762-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 86 2006 3 22 11 293-300
spelling	10.1007/s00339-006-3762-2 doi (DE-627)OLC2074179081 (DE-He213)s00339-006-3762-2-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Cleri, F. verfasserin aut Multiscale modelling of molecular monolayers adsorbed on silicon 2006 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2006 Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. Alkyl Chain Tilt Angle Head Group Precession Angle Dense Monolayer Letardi, S. aut Enthalten in Applied physics. A, Materials science & processing Springer-Verlag, 1981 86(2006), 3 vom: 22. Nov., Seite 293-300 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:86 year:2006 number:3 day:22 month:11 pages:293-300 https://doi.org/10.1007/s00339-006-3762-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 86 2006 3 22 11 293-300
allfields_unstemmed	10.1007/s00339-006-3762-2 doi (DE-627)OLC2074179081 (DE-He213)s00339-006-3762-2-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Cleri, F. verfasserin aut Multiscale modelling of molecular monolayers adsorbed on silicon 2006 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2006 Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. Alkyl Chain Tilt Angle Head Group Precession Angle Dense Monolayer Letardi, S. aut Enthalten in Applied physics. A, Materials science & processing Springer-Verlag, 1981 86(2006), 3 vom: 22. Nov., Seite 293-300 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:86 year:2006 number:3 day:22 month:11 pages:293-300 https://doi.org/10.1007/s00339-006-3762-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 86 2006 3 22 11 293-300
allfieldsGer	10.1007/s00339-006-3762-2 doi (DE-627)OLC2074179081 (DE-He213)s00339-006-3762-2-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Cleri, F. verfasserin aut Multiscale modelling of molecular monolayers adsorbed on silicon 2006 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2006 Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. Alkyl Chain Tilt Angle Head Group Precession Angle Dense Monolayer Letardi, S. aut Enthalten in Applied physics. A, Materials science & processing Springer-Verlag, 1981 86(2006), 3 vom: 22. Nov., Seite 293-300 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:86 year:2006 number:3 day:22 month:11 pages:293-300 https://doi.org/10.1007/s00339-006-3762-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 86 2006 3 22 11 293-300
allfieldsSound	10.1007/s00339-006-3762-2 doi (DE-627)OLC2074179081 (DE-He213)s00339-006-3762-2-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Cleri, F. verfasserin aut Multiscale modelling of molecular monolayers adsorbed on silicon 2006 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2006 Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. Alkyl Chain Tilt Angle Head Group Precession Angle Dense Monolayer Letardi, S. aut Enthalten in Applied physics. A, Materials science & processing Springer-Verlag, 1981 86(2006), 3 vom: 22. Nov., Seite 293-300 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:86 year:2006 number:3 day:22 month:11 pages:293-300 https://doi.org/10.1007/s00339-006-3762-2 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 86 2006 3 22 11 293-300
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source	Enthalten in Applied physics. A, Materials science & processing 86(2006), 3 vom: 22. Nov., Seite 293-300 volume:86 year:2006 number:3 day:22 month:11 pages:293-300
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topic_title	530 620 VZ 530 VZ UA 9001.A VZ rvk Multiscale modelling of molecular monolayers adsorbed on silicon Alkyl Chain Tilt Angle Head Group Precession Angle Dense Monolayer
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title	Multiscale modelling of molecular monolayers adsorbed on silicon
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title_full	Multiscale modelling of molecular monolayers adsorbed on silicon
author_sort	Cleri, F.
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journalStr	Applied physics. A, Materials science & processing
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author_browse	Cleri, F. Letardi, S.
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doi_str_mv	10.1007/s00339-006-3762-2
dewey-full	530 620
title_sort	multiscale modelling of molecular monolayers adsorbed on silicon
title_auth	Multiscale modelling of molecular monolayers adsorbed on silicon
abstract	Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. © Springer-Verlag 2006
abstractGer	Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. © Springer-Verlag 2006
abstract_unstemmed	Abstract We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. © Springer-Verlag 2006
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title_short	Multiscale modelling of molecular monolayers adsorbed on silicon
url	https://doi.org/10.1007/s00339-006-3762-2
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up_date	2024-07-03T21:13:41.701Z
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