1973
DOI: 10.1016/0038-1098(73)90159-2
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Optical absorption of Cu-centers in CdCl2 and CdBr2 single crystals

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Cited by 29 publications
(5 citation statements)
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“…whereAx = xc, -xer = 0.2 is the CI--to-Br-optical electronegativity difference 1341. In addition, the spectra in figure 2 are very similar to those obtained for CdCIz:Cuz+ where the CuCI:-complexes formed are known to display an elongated D. jh symmetry [33]. In fact, the two bands observed in CdC1z:Cu2+ at 25000 and 32000 cm-' were assigned within a D4b symmetry molecular orbital (MO) framework to electric dipole of the CuC1:-orientation.…”
Section: Charge-transfer Band Assignmentsupporting
confidence: 68%
“…whereAx = xc, -xer = 0.2 is the CI--to-Br-optical electronegativity difference 1341. In addition, the spectra in figure 2 are very similar to those obtained for CdCIz:Cuz+ where the CuCI:-complexes formed are known to display an elongated D. jh symmetry [33]. In fact, the two bands observed in CdC1z:Cu2+ at 25000 and 32000 cm-' were assigned within a D4b symmetry molecular orbital (MO) framework to electric dipole of the CuC1:-orientation.…”
Section: Charge-transfer Band Assignmentsupporting
confidence: 68%
“…The results for the a 1g *(∼3 z 2 – r 2 ) → b 1g *(∼ x 2 – y 2 ), b 2g *(∼ xy ) → b 1g *, and e g *(∼ xz ; yz ) → b 1g * transition energies (called Δ 0 , Δ 1 , and Δ 2 , respectively) are collected in Table together with the energy for the first allowed charge-transfer transition e u (π) → b 1g *. Such figures are compared with experimental values measured , for CdCl 2 :Cu 2+ and KCl:Ag 2+ . It can be noticed that Δ 0 , Δ 1 , and Δ 2 values are much smaller for NaCl:Ni + than for other divalent 3d 9 and 4d 9 cations, stressing the singularity of the monovalent Ni + ion.…”
Section: Resultsmentioning
confidence: 91%
“… a Δ 0 , Δ 1 , and Δ 2 mean the energies of the transitions from respectively a 1g *(∼3 z 2 – r 2 ), b 2g *(∼ xy ), and e g *(∼ xz ; yz ) antibonding orbitals to the b 1g *(∼ x 2 – y 2 ) one. The results obtained for DFT cluster calculations on NaCl:Ni + using BP86 ( R eq = 2.563 Å; R ax = 2.873 Å) and PW1PW ( R eq = 2.560 Å; R ax = 2.845 Å) functionals are both reported and compared to experimental values for D 4 h CuCl 6 4– , and AgCl 6 4– complexes . All energies are in cm –1 units. …”
Section: Resultsmentioning
confidence: 99%
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“…Undesirable thermal reductions, such as that of Cu" to Cu' in the growth of doped cadmium halide crystals from melts, can be reversed by subsequent irradiation. In the case of CdBrz defects are formed during crystal growth, with a still unknown kT Cu2+(CdBr2) + Br-Cu+ + Br +A(+) (7) The energy of ultraviolet radiation suffices for re-formation of bivalent copper [46]:…”
Section: Prospectsmentioning
confidence: 99%