Small Rhodium Clusters:
A HF and DFT Study–III
M. A. Mora and M. A. Mora-Ramírez
Abstract Small neutral and ionic Rhodium clusters Rh n (n = 6, 8, 13) are investigated by ab initio molecular orbital calculations with full optimization at the
Restricted Open Shell Hartree-Fock (ROHF) level with a LANL2DZ basis set, and
with the methods based on Density Functional Theory, B3LYP/MWB, B3LYP/PBE.
The clusters are found favor close-packed icosahedron structures in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. A range
of spin multiplicities are investigated for each cluster and we present the minimum
energy conformation along with the vertical and adiabatic ionization potentials.
Keywords Rhodium clusters ⋅ ROHF calculations ⋅ Transition metal
Ionization potential
1 Introduction
It is well known that small-sized Rhodium clusters develop a magnetic moment
[1, 2] while larger clusters and Rh-bulk are non-magnetic. Both basic and applied
science researchers have been attracted to this behavior, because of the implications
in applications such as magnetic recording [3]. In fact, while the structural characterization and hence magnetism of Rh clusters is an open problem as its potential for
use as a high-density storage media, Rhodium also has applications in catalysis
[4, 5]. In 2012, 81% of the 30 tons corresponding to the annual world production was
used to produce three-way catalytic converters [6]. Rhodium catalysts are used in
M. A. Mora ( ✉ )
Depto. de Química, Universidad Autónoma Metropolitana, campus Iztapalapa,
Av. Sn. Rafael Atlixco 186, 09340 Mexico, D. F., Mexico
e-mail: mam@xanum.uam.mx
M. A. Mora-Ramírez
Depto. Fisicomatemáticas, Facultad de C. Químicas, Benemérita Universidad
Autónoma de Puebla, Sn. Claudio y Sur 22 Col. Sn. Manuel, 72570 Puebla, Mexico
e-mail: marco.x.mora@gmail.com
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_12
213
A HF and DFT Study–III
M. A. Mora and M. A. Mora-Ramírez
Abstract Small neutral and ionic Rhodium clusters Rh n (n = 6, 8, 13) are investigated by ab initio molecular orbital calculations with full optimization at the
Restricted Open Shell Hartree-Fock (ROHF) level with a LANL2DZ basis set, and
with the methods based on Density Functional Theory, B3LYP/MWB, B3LYP/PBE.
The clusters are found favor close-packed icosahedron structures in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. A range
of spin multiplicities are investigated for each cluster and we present the minimum
energy conformation along with the vertical and adiabatic ionization potentials.
Keywords Rhodium clusters ⋅ ROHF calculations ⋅ Transition metal
Ionization potential
1 Introduction
It is well known that small-sized Rhodium clusters develop a magnetic moment
[1, 2] while larger clusters and Rh-bulk are non-magnetic. Both basic and applied
science researchers have been attracted to this behavior, because of the implications
in applications such as magnetic recording [3]. In fact, while the structural characterization and hence magnetism of Rh clusters is an open problem as its potential for
use as a high-density storage media, Rhodium also has applications in catalysis
[4, 5]. In 2012, 81% of the 30 tons corresponding to the annual world production was
used to produce three-way catalytic converters [6]. Rhodium catalysts are used in
M. A. Mora ( ✉ )
Depto. de Química, Universidad Autónoma Metropolitana, campus Iztapalapa,
Av. Sn. Rafael Atlixco 186, 09340 Mexico, D. F., Mexico
e-mail: mam@xanum.uam.mx
M. A. Mora-Ramírez
Depto. Fisicomatemáticas, Facultad de C. Químicas, Benemérita Universidad
Autónoma de Puebla, Sn. Claudio y Sur 22 Col. Sn. Manuel, 72570 Puebla, Mexico
e-mail: marco.x.mora@gmail.com
© Springer International Publishing AG, part of Springer Nature 2018
Y. A. Wang et al. (eds.), Concepts, Methods and Applications of Quantum Systems
in Chemistry and Physics, Progress in Theoretical Chemistry and Physics 31,
https://doi.org/10.1007/978-3-319-74582-4_12
213