Unexpected magnetism in nanomaterials
R Singh - Journal of Magnetism and Magnetic Materials, 2013 - Elsevier
Conventional magnetic order in a material requires the partially filled d or f bands. The
exchange interactions between the electrons in these partially filled bands give rise to a …
exchange interactions between the electrons in these partially filled bands give rise to a …
Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n= 2–15): a density functional theory …
Subnanometric transition-metal (TM) clusters have attracted great attention due to their
unexpected physical and chemical properties, leastwise compared to their bulk …
unexpected physical and chemical properties, leastwise compared to their bulk …
Density functional theory investigation of , , and 13-atom metal clusters
The knowledge of the atomic structure of clusters composed by few atoms is a basic
prerequisite to obtain insights into the mechanisms that determine their chemical and …
prerequisite to obtain insights into the mechanisms that determine their chemical and …
Structure and magnetism of cobalt clusters
JL Rodríguez-López, F Aguilera-Granja, K Michaelian… - Physical Review B, 2003 - APS
The lowest-energy geometric structures and isomers of freestanding Co N clusters (4<~ N<~
6 0) and their corresponding magnetic moments are calculated using an evolutive algorithm …
6 0) and their corresponding magnetic moments are calculated using an evolutive algorithm …
Structural and magnetic isomers of small Pd and Rh clusters: an ab initio density functional study
T Futschek, M Marsman, J Hafner - Journal of Physics …, 2005 - iopscience.iop.org
We present a comprehensive investigation of the structural, electronic, and magnetic
properties of Pd N and Rh N clusters with up to N= 13 atoms, based on ab initio density …
properties of Pd N and Rh N clusters with up to N= 13 atoms, based on ab initio density …
Genetic algorithms for the geometry optimization of atomic and molecular clusters
J Zhao, RH ** effect of small Rhn (n= 1–4) clusters on the geometric and electronic behaviors of MoS2 monolayer: A first-principles study
H Cui, P Jia - Applied Surface Science, 2020 - Elsevier
Using first-principles theory, the geometric and electronic behaviors of Rh n-do** (n= 1–4)
behavior on MoS 2 monolayer are studied in this work. Our results manifest that the most …
behavior on MoS 2 monolayer are studied in this work. Our results manifest that the most …
Vibrational properties of nanoscale materials: From nanoparticles to nanocrystalline materials
R Meyer, LJ Lewis, S Prakash, P Entel - Physical Review B, 2003 - APS
The vibrational density of states (VDOS) of nanoclusters and nanocrystalline materials is
derived from molecular-dynamics simulations using empirical tight-binding potentials. The …
derived from molecular-dynamics simulations using empirical tight-binding potentials. The …