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Electronic Structure of CuCl 4 −3 , CuCl 4 −4 , and CuCl 4 −2 Clusters
Author(s) -
Takeuchi T.
Publication year - 1988
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.2221490220
Subject(s) - band gap , cluster (spacecraft) , valence band , valence (chemistry) , electronic structure , atomic physics , chemistry , materials science , crystallography , physics , optoelectronics , computational chemistry , computer science , programming language , organic chemistry
Electronic properties are obtained of CuCl 4 −3 , CuCl 4 −4 , and CuCl 4 −2Clusters using the SCF Xα multiple‐scattered wave method. The calculation shows that the “cluster band gap energy” in the CuCl 4 −3clusters is 3.6 eV, fortuitously close to the experimental direct band gap of 3.4 eV of CuCl. Cu 0 in CuCl 4 −4introduces a “donor” level at V c − 0.3 eV. In CuCl 4 −2the energy levels corresponding to the upper valence bands of CuCl almost overlap and the energy gap widens substantially. The energy level 3t 2 with a hole is almost at the same level as that of 1t 1 of other clusters. A significant Cu 3d–Cl p hybridization is introduced in CuCl 4 −4 .