Direct Experimental Determination of Ag Adatom Locations in TCNQ-Ag 2D Metal-Organic Framework on Ag(111)

Philip J. Mousley; Luke A. Rochford; Hadeel Hussain; Stefania Moro; Pengcheng Ding; Gavin R. Bell; Giovanni Costantini; Christopher Nicklin; D. Phil Woodruff

doi:10.1021/acs.jpcc.2c07683

Direct Experimental Determination of Ag Adatom Locations in TCNQ-Ag 2D Metal-Organic Framework on Ag(111)

Philip J. Mousley^*, Luke A. Rochford, Hadeel Hussain, Stefania Moro, Pengcheng Ding, Gavin R. Bell, Giovanni Costantini, Christopher Nicklin, D. Phil Woodruff^*

^*Corresponding author for this work

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Abstract

A previous investigation of the structure of TCNQ adsorbed on Ag(111) using normal-incidence X-ray standing waves (NIXSW) and density functional theory (DFT) provided indirect evidence that Ag adatoms must be incorporated into the molecular overlayer. New surface X-ray diffraction (SXRD) results, presented here, provide direct evidence for the presence and location of these Ag adatoms and clearly distinguishes between two alternative models of the adatom registry favored by two different DFT studies.

Original language	English
Pages (from-to)	4266-4272
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	127
Issue number	8
Early online date	15 Feb 2023
DOIs	https://doi.org/10.1021/acs.jpcc.2c07683
Publication status	Published - 2 Mar 2023

Bibliographical note

Funding Information:
The authors thank the Diamond Light Source for allocations SI19105 and SI24284-1 at beamline I07 that contributed to the results presented here. S.M. acknowledges funding through a Chancellor’s Scholarship by the University of Warwick.

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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Cite this

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title = "Direct Experimental Determination of Ag Adatom Locations in TCNQ-Ag 2D Metal-Organic Framework on Ag(111)",

abstract = "A previous investigation of the structure of TCNQ adsorbed on Ag(111) using normal-incidence X-ray standing waves (NIXSW) and density functional theory (DFT) provided indirect evidence that Ag adatoms must be incorporated into the molecular overlayer. New surface X-ray diffraction (SXRD) results, presented here, provide direct evidence for the presence and location of these Ag adatoms and clearly distinguishes between two alternative models of the adatom registry favored by two different DFT studies.",

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note = "Funding Information: The authors thank the Diamond Light Source for allocations SI19105 and SI24284-1 at beamline I07 that contributed to the results presented here. S.M. acknowledges funding through a Chancellor{\textquoteright}s Scholarship by the University of Warwick. Publisher Copyright: {\textcopyright} 2023 The Authors. Published by American Chemical Society.",

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T1 - Direct Experimental Determination of Ag Adatom Locations in TCNQ-Ag 2D Metal-Organic Framework on Ag(111)

AU - Mousley, Philip J.

AU - Rochford, Luke A.

AU - Hussain, Hadeel

AU - Moro, Stefania

AU - Ding, Pengcheng

AU - Bell, Gavin R.

AU - Costantini, Giovanni

AU - Nicklin, Christopher

AU - Woodruff, D. Phil

N1 - Funding Information: The authors thank the Diamond Light Source for allocations SI19105 and SI24284-1 at beamline I07 that contributed to the results presented here. S.M. acknowledges funding through a Chancellor’s Scholarship by the University of Warwick. Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.

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Y1 - 2023/3/2

N2 - A previous investigation of the structure of TCNQ adsorbed on Ag(111) using normal-incidence X-ray standing waves (NIXSW) and density functional theory (DFT) provided indirect evidence that Ag adatoms must be incorporated into the molecular overlayer. New surface X-ray diffraction (SXRD) results, presented here, provide direct evidence for the presence and location of these Ag adatoms and clearly distinguishes between two alternative models of the adatom registry favored by two different DFT studies.

AB - A previous investigation of the structure of TCNQ adsorbed on Ag(111) using normal-incidence X-ray standing waves (NIXSW) and density functional theory (DFT) provided indirect evidence that Ag adatoms must be incorporated into the molecular overlayer. New surface X-ray diffraction (SXRD) results, presented here, provide direct evidence for the presence and location of these Ag adatoms and clearly distinguishes between two alternative models of the adatom registry favored by two different DFT studies.

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DO - 10.1021/acs.jpcc.2c07683

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IS - 8

ER -

Direct Experimental Determination of Ag Adatom Locations in TCNQ-Ag 2D Metal-Organic Framework on Ag(111)

Abstract

Bibliographical note

ASJC Scopus subject areas

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