Abstract
The structural and dynamical properties of FePt nanoparticles were studied within the density functional theory. The effect of size and chemical composition on dynamical stability of nanoparticles was investigated for the cuboctahedral and icosahedral symmetries. In cuboctahedra, the structural distortion is observed, which for systems with odd number of Pt layers leads to lowering of the tetragonal symmetry. Significant differences between the vibrational properties of FePt particles and bulk crystal is observed, but similarly to the FePt crystal, cuboctahedral particles exhibit a strong anisotropy of atomic vibrations. The icosahedral particles with perfect shell geometry are unstable due to enlarged distances between Fe atoms. They can be stabilized by removing a central atom or replacing it by a smaller one. The heat capacity and entropy of nanoparticles show typical enhancement due to low-energy vibrations at the surface layers.
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