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- W1983643206 abstract "The formation energy of an epitaxial Pd adlayer on Ni(1 1 0) was calculated as a function of the cell parameter in the [1 1 0] row direction. The optimal Pd–Pd distance is found to be 2.72 A, and the epitaxial stress energy of the monolayer at the Ni bulk parameter is estimated to be 90 meV/atom. A periodic reconstruction (Λ×1) with the creation of vacancies in the palladium layer is proposed to explain the experimental observations and to allow a partial relaxation of the stress. The stability of these structures as a function of the reconstruction period is studied by density functional theory plane wave calculations. The energy is minimum for structures with a typical length around 15 A. This particular stability is discussed as a competition between stress relaxation, bond breaking associated with a vacancy, and epitaxial misfit." @default.
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- W1983643206 date "2001-01-01" @default.
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- W1983643206 title "Stress induced nanostructure in a Pd monolayer on Ni(110): a first principles theoretical study" @default.
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- W1983643206 doi "https://doi.org/10.1016/s0039-6028(00)00952-3" @default.
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