The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt 6 , Ir 6 ). A Comparison between Xα‐SW and EHT Calculations | Zendy

Bartel H.G. | Zendy; Scholz G. | Zendy; Neumann R. | Zendy; Schmidt W. | Zendy

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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.

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