Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111)

Xu, Pan; Liu, Shizhong; Hong, Sung -Young; Liu, Ping; White, Michael G.; Camillone, III, Nicholas

doi:10.1016/j.susc.2016.12.004

Title: Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111)

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Abstract

Here, we describe a previously unreported ordered phase of carbon monoxide adsorbed on the (111) facet of single crystal palladium at near-saturation coverage. The adlayer superstructure is identified from low energy electron diffraction to be c(16×2) with respect to the underlying Pd(111) surface net. The ideal coverage is determined to be 0.6875 ML, approximately 92% of the 0.75–ML saturation coverage. Density functional theory calculations support a model for the molecular packing characterized by strips of locally-saturated (2×2) regions, with the CO bound near high-symmetry surface sites, separated by antiphase domain boundaries. The structure exists in a narrow coverage range and is prepared by heating the saturated adlayer to desorb a small fraction of the CO. Comparison of the c(16×2) domain-boundary structure with structural motifs at lower coverages suggests that between 0.6 and 0.6875 ML the adlayer order may be more strongly influenced by interadsorbate repulsion than by adsorption-site-specific interactions. The system is an example of the structural complexity that results from the compromise between adsorbate–substrate and adsorbate–adsorbate interactions.

Authors:

Xu, Pan ^[1]; Liu, Shizhong ^[1]; Hong, Sung -Young ^[2]; Liu, Ping ^[2]; White, Michael G. ^[3]; Camillone, III, Nicholas ^[2]

Stony Brook Univ., Stony Brook, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Stony Brook Univ., Stony Brook, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Sat Dec 31 00:00:00 EST 2016

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1409642

Alternate Identifier(s):: OSTI ID: 1397477

Report Number(s):: BNL-114697-2017-JA
Journal ID: ISSN 0039-6028; R&D Project: CO007; KC0301050

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Surface Science

Additional Journal Information:: Journal Volume: 658; Journal Issue: C; Journal ID: ISSN 0039-6028

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Palladium; Carbon monoxide; Low energy electron diffraction (LEED); Temperature programmed desorption (TPD); Density functional theory (DFT); Antiphase domain boundary

Citation Formats


                    Xu, Pan, Liu, Shizhong, Hong, Sung -Young, Liu, Ping, White, Michael G., and Camillone, III, Nicholas. Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111).  United States: N. p., 2016. 
Web.  doi:10.1016/j.susc.2016.12.004.

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                    Xu, Pan, Liu, Shizhong, Hong, Sung -Young, Liu, Ping, White, Michael G., & Camillone, III, Nicholas. Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111).  United States.  https://doi.org/10.1016/j.susc.2016.12.004

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                    Xu, Pan, Liu, Shizhong, Hong, Sung -Young, Liu, Ping, White, Michael G., and Camillone, III, Nicholas. Sat .  
"Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111)".  United States.  https://doi.org/10.1016/j.susc.2016.12.004.  https://www.osti.gov/servlets/purl/1409642.

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@article{osti_1409642,

  title        = {Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111)},

  author       = {Xu, Pan and Liu, Shizhong and Hong, Sung -Young and Liu, Ping and White, Michael G. and Camillone, III, Nicholas},

  abstractNote = {Here, we describe a previously unreported ordered phase of carbon monoxide adsorbed on the (111) facet of single crystal palladium at near-saturation coverage. The adlayer superstructure is identified from low energy electron diffraction to be c(16×2) with respect to the underlying Pd(111) surface net. The ideal coverage is determined to be 0.6875 ML, approximately 92% of the 0.75–ML saturation coverage. Density functional theory calculations support a model for the molecular packing characterized by strips of locally-saturated (2×2) regions, with the CO bound near high-symmetry surface sites, separated by antiphase domain boundaries. The structure exists in a narrow coverage range and is prepared by heating the saturated adlayer to desorb a small fraction of the CO. Comparison of the c(16×2) domain-boundary structure with structural motifs at lower coverages suggests that between 0.6 and 0.6875 ML the adlayer order may be more strongly influenced by interadsorbate repulsion than by adsorption-site-specific interactions. The system is an example of the structural complexity that results from the compromise between adsorbate–substrate and adsorbate–adsorbate interactions.},

  doi          = {10.1016/j.susc.2016.12.004},

  journal      = {Surface Science},

  number       = C,

  volume       = 658,

  place        = {United States},

  year         = {Sat Dec 31 00:00:00 EST 2016},

  month        = {Sat Dec 31 00:00:00 EST 2016}

}

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