Ab initio study of surface of nanoparticles Ag and Ni

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Authors

POLSTEROVÁ Svatava VŠIANSKÁ Monika FRIÁK Martin SOPOUŠEK Jiří

Year of publication 2016
Type Article in Proceedings
Conference XVI. Workshop of Physical Chemists and Electrochemists
MU Faculty or unit

Faculty of Science

Citation
Field Physical chemistry and theoretical chemistry
Keywords Ab initio; surface; stříbro; nikl
Attached files
Description Our research is focused on description of energy contribution of surfaces and morphology of Ag, Ni and Ag-Ni nanoparticles. The first step of our study is to perform ab initio calculations of bulk and surfaces of fcc nonmagnetic Ag and ferromagnetic Ni. Here we present the calculation of surface energy and charge density difference at surfaces with different crystallographic orientations, namely (100), (110) and (111).
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