The Na-adsorbed Ge(0 0 1) surface: Structure and STM image simulations |
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Authors: | Barbara Czech |
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Institution: | Institute of Experimental Physics, University of Wroc?aw, pl. Maksa Borna 9, 50-204 Wroc?aw, Poland |
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Abstract: | Sodium adsorbed on the Ge(0 0 1) surface causes reconstruction of the surface with the type of reconstruction depending on the amount of the adsorbate. We present theoretical investigations of the structure and electronic properties of Na-adsorbed Ge(0 0 1) for the coverage of 0.5 monolayer using the combination of two methods: a plane-wave basis method and a local-orbital minimal-basis method. Two possible minimum-total-energy atomic configurations have been found, namely, the Na/Ge(0 0 1)-p(2 ×1) and Na/Ge(0 0 1)-p(4 × 1) reconstructions. The surface electronic structure for all calculated configurations occurs to be metallic. Our investigations are completed by a simulation of STM images for the obtained atomic structures. |
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Keywords: | Germanium Alkali metals Adsorption Density functional calculations Surface relaxation and reconstruction |
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