2014/04/24 by Simon Liebing, Claudia Martin, Claudia Fernández Martín +2 · 14 citations
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Binding energy #Chemistry #Cluster (spacecraft) #Computational chemistry #Condensed matter physics #Crystallography #Density functional theory #Electron affinity (data page) #HOMO/LUMO #Inorganic chemistry #Ion #Ionization #Ionization energy #Magnetic moment #Materials science #Molecule #Molybdenum #Nanocluster Synthesis and Applications #Nanoclusters #Nanotechnology #Physics #Quantum mechanics #cond-mat.mes-hall #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions #physics.atm-clus
paper · pdf · doi:10.1103/physrevb.91.155421
published in Physical Review B 91(15) (American Physical Society) · 12 pages, 6 figures, 1 table
arxiv created 2014/04/24 · openalex publication_date 2015/04/20 · arxiv updated 2015/04/29 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present the results of our density functional theory study of ConMom nanoclusters with n+m=x and 2\ensuremath≤\ifmmode×\else\texttimes\fi\ensuremath≤6 atoms on the all-electron level using the generalized gradient approximation. The discussion of properties of the pure cobalt and molybdenum cluster is followed by an analysis of the respective mixed clusters of each cluster size x. We found that the magnetic moment of a given cluster is mainly determined by the Co content and increases with increasing n. The magnetic anisotropy on the other hand becomes smaller for larger magnetic moments. We observe an increase in binding energy, electron affinity, and average bond length with increasing cluster size as well as a decrease in ionization potential, chemical potential, molecular hardness, and the HOMO-LUMO gap.