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2005
Theory of the condensed state
D 1000
Properties of Ternary Insulating Systems: The Electronic Structure of
4·H2O. — MgSO 4 and MgSO 4·H2O surfaces and the adsorption of water on
32- 002 MgSO
MgSO4·H2O are characterized by ab initio DFT-HF and semiempirical MSINDO electronic structure calculations. The preferred adsorption site of water at MgSO4·H 2O(100)
is above a surface Mg atom. Only small differences between the electronic structure of
MgSO4·H2O and MgSO4 are observed and the molecular adsorption of water on the
MgSO4·H2O surface also leads to only small shifts of the electronic energy levels. —
(MASLYUK*, V. V.; TEGENKAMP, C.; PFNUER, H.; BREDOW, T.; J. Phys.
Chem. A 109 (2005) 18, 4118-4124; Inst. Festkoerperphys., Univ. Hannover, D-30167
Hannover, Germany; Eng.) — W. Pewestorf
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