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LCAO‐Xα Calculations of Transition Metal Clusters
Author(s) -
Seifert G.,
Eschrig H.
Publication year - 1985
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221270218
Subject(s) - linear combination of atomic orbitals , copper , cluster (spacecraft) , transition metal , binding energy , spectral line , electronic structure , atomic physics , metal , density of states , chemistry , materials science , molecular physics , condensed matter physics , computational chemistry , density functional theory , physics , quantum mechanics , metallurgy , biochemistry , basis set , computer science , programming language , catalysis
The electronic structure of some transition metal clusters (V 6 , Cr 6 , Cu 6 , Ag 6 ) is studied by an approximate LCAO‐Xα scheme. Energy level spectra are discussed with respect to other theoretical investigations. The density‐of‐states curves are represented and compared with those from band‐structure calculations. The correlation between binding energies of clusters and the corresponding cohesive energies of the bulk material is shown. Furthermore, the binding energies in copper clusters versus cluster size are discussed. Finally, some experimental results according beams of copper clusters and ESR studies of matrix isolated copper clusters are explained briefly.