Periodic domain boundary ordering in a dense molecular adlayer [electronic resource] : Sub-saturation carbon monoxide on Pd(111)
Palladium; Carbon Monoxide; Low Energy Electron Diffraction (Leed); Temperature Programmed Desorption (Tpd); Density Functional Theory (Dft); Antiphase Domain Boundary.
Saved in:
| Online Access: |
Online Access (via OSTI) |
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| Corporate Author: | |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. Office of Basic Energy Sciences ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2016.
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| Subjects: |
| Summary: | Palladium; Carbon Monoxide; Low Energy Electron Diffraction (Leed); Temperature Programmed Desorption (Tpd); Density Functional Theory (Dft); Antiphase Domain Boundary. |
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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. |
| Item Description: | Published through SciTech Connect. 12/31/2016. "bnl--114697-2017-ja" "KC0301050" Surface Science 658 C ISSN 0039-6028 AM. Pan Xu; Shizhong Liu; Sung -Young Hong; Ping Liu; Michael G. White; Nicholas Camillone, III. |
| Physical Description: | p. 46-54 : digital, PDF file. |