Abstract
First-principles calculations, based on density-functional theory and the exact muffin-tin orbitals method, have been performed for surfaces of different orientations, vicinal surfaces, and interfaces of several metals throughout the periodic table. Apart from investigating the energetics of different surface configurations (steps, kinks, islands), these calculations allow us to examine the stability of small particles, and to compare the total energies of Wulff-constructed single-crystal clusters to those of multiply- twinned (MT) structures with icosahedral coordination. We have shown that the MT geometry is stable for several late-transition-metal clusters below a certain particle size. For Pd clusters, our calculation supports the appearance of ferromagnetic order for icosahedral symmetry with a small magnetic moment per atom, which explains the recent experimental observation that small Pd clusters exhibit spontaneous ferromagnetic order.
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Kollár, J., Vitos, L., Johansson, B. (2002). Ab Initio Study of Stability of Surfaces and Nanostructures. In: Kotrla, M., Papanicolaou, N.I., Vvedensky, D.D., Wille, L.T. (eds) Atomistic Aspects of Epitaxial Growth. NATO Science Series, vol 65. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0391-9_25
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DOI: https://doi.org/10.1007/978-94-010-0391-9_25
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