Ab Initio Study Of surface of NaNoparticles Ag and Ni

        Svatava POLSTEROVÁ^1*, Martin FRIÁK^2,3,5, Monika VŠIANSKÁ^3,2, and Mojmír Šob^4,2^

^1     Department of Advanced Materials and Nanosciences, Faculty of Science, Masaryk University,
Kamenice 753/5, 625 00 Brno, Czech Republic ^

^2    Institute of Physics of Materials, Academy of Sciences of the Czech Republic, v.v.i., Žižkova
22, 616 62 Brno, Czech Republic^

^3       Central European Institute of Technology, CEITEC MU, Masaryk University, Kamenice 753/5,
625 00 Brno, Czech Republic^

^4       Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 753/5, 625 00
Brno, Czech Republic

^5       Department of Condensed Matter Physics, Faculty of Science, Masaryk University, Kotlářská
2, Brno, Czech Republic


*svatava.zup@gmail.com


We present results of quantum-mechanical study of structural, energetic and elastic properties of
extended defects related to pentamerous-symmetry decahedron nanoparticles formed by nonmagnetic Ag
and ferromagnetic Ni. Despite the complexity of decahedral shape, these nanoparticles are often
observed in fcc metal particles under 50 nm. We determine surface energies of both metals for
different crystallographic orientations together with the grain-boundary/quadruple-junction
energies in case of the Σ3(111){110} grain boundary and a quadruple junction of Σ5(210) boundaries.
These thermodynamic properties as well as structural and anisotropic-elastic properties are
predicted by means of state-of-the-art density functional theory (DFT) ab initio calculations.
Complementarily to studying individual extended defects separately, we also simulated decahedron
nanoparticles containing a number of mutually interacting extended defects. These simulations have
been performed for a number of nanoparticles with different sizes.