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      Lattice Strain Defects in a Ceria Nanolayer

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          Abstract

          An ultrathin two-dimensional CeO 2 (ceria) phase on a Cu(110) surface has been fabricated and fully characterized by high-resolution scanning tunneling microscopy, photoelectron spectroscopy, and density functional theory. The atomic lattice structure of the ceria/Cu(110) system is revealed as a hexagonal CeO 2(111)-type monolayer separated from the Cu(110) surface by a partly disordered Cu–O intercalated buffer layer. The epitaxial coupling of the two-dimensional ceria overlayer to the Cu(110)-O surface leads to a nanoscopic stripe pattern, which creates defect regions of quasi-periodic lattice distortions. The symmetry and lattice mismatch at the interface is clarified to be responsible for the topographic stripe geometry and the related anisotropic strain defect regions at the ceria surface. This ceria monolayer is in a fully oxidized and thermodynamically stable state.

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          Most cited references38

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          Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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              Is Open Access

              Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

              Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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                Author and article information

                Journal
                J Phys Chem Lett
                J Phys Chem Lett
                jz
                jpclcd
                The Journal of Physical Chemistry Letters
                American Chemical Society
                1948-7185
                18 March 2016
                07 April 2016
                : 7
                : 7
                : 1303-1309
                Affiliations
                []Surface and Interface Division, Institute of Physics, Karl-Franzens University , A-8010 Graz, Austria
                []CNR-ICCOM & IPCF , via G. Moruzzi 1, I-56124 Pisa, Italy
                Author notes
                Article
                10.1021/acs.jpclett.6b00253
                4827131
                26988695
                3a489bb9-2bfb-400e-a7f3-d68f524729b1
                Copyright © 2016 American Chemical Society

                This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.

                History
                : 04 February 2016
                : 17 March 2016
                Categories
                Letter
                Custom metadata
                jz6b00253
                jz-2016-002536

                Physical chemistry
                Physical chemistry

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