RT Journal Article
T1 Density functional study of the magnetic properties of Bi4Mn clusters: Discrepancy between theory and experiment
A1 Botana Alcalde, Jorge
A1 Pereiro López, Manuel
A1 Baldomir Fernández, Daniel
A1 Arias Rodríguez, Juan Enrique
K1 Isomerism
K1 Magnetic dipole moment
K1 Stern-Gerlach experiment
K1 Electromagnetism
K1 Molecular mechanics
K1 Magnetic properties
K1 Electrostatics
K1 Optical properties
K1 Density functional theory
K1 Exchange correlation functionals
AB We have performed collinear and noncollinear calculations on neutral Bi4Mn and collinear ones on ionized Bi4Mn with charges +1 and −1 to find out why theoretical calculations will not predict the magnetic state found in the experiment. We have used the density functional theory to find a fit between the theoretical prediction of the magnetic moment and the experimental value. Our calculations have consisted in a structural search of local energy minima, and the lowest energy magnetic state for each resulting isomer. The geometry optimization found three local minima whose fundamental state is the doublet spin state. These isomers could not be found in previous theoretical works, but they are higher in energy than the lowest-lying isomer by ≈1.75 eV. This magnetic state could help understand the experiment. Calculations of noncollinear magnetic states for the Bi4Mn do not lower the total magnetic moment. We conclude arguing how the three isomers with doublet state could actually be the ones measured in the experiment
PB AIP Publishing
SN 0021-9606
YR 2011
FD 2011
LK http://hdl.handle.net/10347/17789
UL http://hdl.handle.net/10347/17789
LA eng
NO Botana, J., Pereiro, M., Baldomir, D., & Arias, J. (2011). Density functional study of the magnetic properties of Bi4Mn clusters: Discrepancy between theory and experiment. The Journal Of Chemical Physics, 134(3), 034307. doi: 10.1063/1.3521270
NO This research has been done under the Projects No. MAT2009-08165 and No. INCITE08PXIB236052PR. One of the authors has been enjoying financial support from the Isabel Barreto program
DS Minerva
RD 8 jun 2026