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The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt 6 , Ir 6 ). A Comparison between Xα‐SW and EHT Calculations
Author(s) -
Bartel H.G.,
Scholz G.,
Neumann R.,
Schmidt W.
Publication year - 1984
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.2221230229
Subject(s) - iridium , platinum , octahedron , coincidence , electronic structure , spectrum (functional analysis) , basis set , chemistry , atomic physics , materials science , physics , crystallography , computational chemistry , crystal structure , density functional theory , quantum mechanics , biochemistry , catalysis , medicine , alternative medicine , pathology
MO calculations are performed using the Xα‐SW and the EHT methods. The calculated DOS profiles of Pt 6 and Ir 6 show a good coincidence with those from relativistic bulk band structure calculations (RAPW). The use of a 5d/6s basis set with VSIP's from HFS SCF calculations allows a sufficiently good coincidence of the EHT eigenvalue spectrum with the corresponding Xα‐SW spectrum. Therefore a further adjusting of EHT parameters on Xα‐SW results is not necessary.