TY - JOUR

T1 - Magnetic and vibrational properties of small chromium clusters on the Cu(111) surface

AU - Borisova, S. D.

AU - Eremeev, S. V.

AU - Rusina, G. G.

AU - Chulkov, E. V.

N1 - Publisher Copyright: © the Owner Societies 2020.

PY - 2021/4/7

Y1 - 2021/4/7

N2 - The structure and magnetic properties of small Cr clusters, Cr3and 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 Cr3and Cr4, prohibiting the lowest total energy cluster structure as dynamically unstable.

AB - The structure and magnetic properties of small Cr clusters, Cr3and 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 Cr3and Cr4, prohibiting the lowest total energy cluster structure as dynamically unstable.

UR - http://www.scopus.com/inward/record.url?scp=85103969799&partnerID=8YFLogxK

U2 - 10.1039/d0cp05223j

DO - 10.1039/d0cp05223j

M3 - Article

C2 - 33155011

AN - SCOPUS:85103969799

VL - 23

SP - 7814

EP - 7821

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 13

ER -