Claus H. Rüscher

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The structure and IR vibrational spectra of tetrahydroborate sodalite (Na8[AlSiO4]6(BH4)2) were calculated using density functional theory (DFT) methods. The calculations, performed at the GGA hybrid DFT level yield a close agreement with XRD refinements of the structure and allow interpretation of observed bands of the enclosed BH4(–) and the framework(More)
We have studied the anisotropic optical properties of binary N b 0 2 5 _ a (0 < Ö < 0.083) and ternary N b 1 8 _ £ W 8 + £ 0 6 ? (e = 0 , 1 , . . . , 9) compounds using the polarized regular-reflection method. We observed strong anisotropic behaviour for all reduced phases. The anisotropic effect can be related to the crystallographical structure principle(More)
Polished plane-parallel sections (1 mm in thickness) of fused mullite (2Al 2 O 3 · 1SiO 2) were exposed to a slowly flowing (≈ 100 ml/min) water vapor containing atmosphere (H 2 O/O 2 = 20/80) at a temperature of 1670 °C for 1.5, 3, 6 and 12h, respectively. The water vapor experiments on fused mullite were carried out together with experiments on mullite(More)
Density functional theory (DFT) calculations at generalized gradient approximation (GGA) level were performed to interpret experimental IR and Raman vibrational spectra, to assign (11)B-NMR chemical shifts, and to calculate the structure of the tetrahydroxyborate sodalite Na8[AlSiO4]6(B(OH)4)2. Full optimization of the intercalated compound gave the(More)
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