Nanoscale physics

Electronic structure of Ni, Pd and Pt ultrathin films
Romansky A.A., Karbivska L.I., Karbivskyy V.L.  
Department of Nanostructures Physics, 
G.V. Kurdyumov Institute for Metal Physics of the NAS of Ukraine. 
Academician Vernadsky Boulevard, 36, Kyiv-03142, Ukraine. 
E-mail: anromansky@gmail.com 

Today, studying the properties and possibilities of using both layered nanostructures and thin films of metals is extremely important, particularly in electronics, energetics, plasmonics, and the creation of metamaterials. In turn, theoretical study of the electronic structure of metal monolayers is the necessary step to studying the patterns of layer-by-layer growth of metallic nanostructures.
Within the framework of the density functional theory using the Wien2k package [1], the total and partial densities of the electronic states (DOS) of Ni, Pd, and Pt slabs with a thickness of 1–9 atoms, as well as bulk samples of the corresponding metals (for the correct analysis), were calculated. 
A comparative analysis of the obtained curves is carried out: a) between each other, b) with experimental data (in particular UPS spectra), c) with the results of previous studies for Cu, Ag and Au [2].  
It was found that the greatest similarity with the experimental UPS spectra is shown by nickel curves calculated with "up" spin-polarization. 
It is shown that the Ni, Pd, Pt set shows the tendencies of changes in the DOS curve shape with increasing slab thickness, as well as with the transition from one metal to another, similar to the tendencies for the Cu, Ag, Au set. The main difference between the sets is a more pronounced separation of the peaks on the curve in the Ni, Pd, Pt set, while the Cu, Ag, Au set is characterized by the same basic tendencies of curve formation, but the width of the band is smaller and the peaks are more "blurred". 

1.	Blaha P., Schwarz K., Tran F., Laskowski R., Madsen G. K. H., Marks L. D. WIEN2k: An APW+lo program for calculating the properties of solids // Chem. Phys.-2020.-152.-P. 074101.
2.	Karbivskii, V. L., Romansky, A. A., Karbivska, L. I. et al. Electronic structure of monolayer Cu, Ag and Au structures // Appl Nanosci. -2021.-12.-P. 781-794.