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Magnetic and vibrational properties of small chromium clusters on the Cu(111) surface

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Abstract

The structure and magnetic properties of small Cr clusters, Cr3 and Cr4, adsorbed on the Cu(111) surface have been investigated using density functional theory (DFT) calculations and their vibrational properties have been studied within calculations based on tight-binding second moment approximation interatomic interaction potentials (TBSMA). It has been shown that the magnetic ordering in the Cr clusters significantly affects their crystal structure and symmetry, which influences the vibrational modes of the clusters and nearest neighbor copper atoms. In turn, these modes select potentially possible structures of Cr3 and Cr4, prohibiting the lowest total energy cluster structure as dynamically unstable.

Graphical abstract: Magnetic and vibrational properties of small chromium clusters on the Cu(111) surface

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Article information


Submitted
04 Oct 2020
Accepted
20 Oct 2020
First published
21 Oct 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Magnetic and vibrational properties of small chromium clusters on the Cu(111) surface

S. D. Borisova, S. V. Eremeev, G. G. Rusina and E. V. Chulkov, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP05223J

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