Details
| Original language | English |
|---|---|
| Pages (from-to) | 4118-4124 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry A |
| Volume | 109 |
| Issue number | 18 |
| Publication status | Published - 19 Apr 2005 |
Abstract
Structural and electronic properties of (100)-oriented MgSO 4 and MgSO 4·H 2O surfaces and the adsorption of water on the latter were investigated theoretically with a combination of ab initio and semiempirical methods. Ab initio electronic structure calculations were based on a density functional theory (DFT)-Hartree-Fock (HF) hybrid approach. The semiempirical method MSINDO was used for the determination of the local adsorption geometry of the water molecule. With the hybrid method good agreement was obtained with the experimental band gap of 7.4 eV determined with electron energy loss spectroscopy of polycrystalline MgSO 4· H 2O samples under ultrahigh vacuum conditions. The valence bands of the (100) surfaces of both MgSO 4 and MgSO 4·H 2O are formed mainly by the O2p levels, whereas the S2p states contribute to the lower part of the conduction band. The preferred adsorption site of water at MgSO 4·H 2O (100) is above a surface Mg atom. The water molecule is stabilized by two additional hydrogen bonds with surface atoms. Only small differences between the electronic structure of MgSO 4·H 2O and MgSO 4 were observed. Also, the molecular adsorption of water on the MgSO 4·H 2O surface leads to only small shifts of the electronic energy levels.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 109, No. 18, 19.04.2005, p. 4118-4124.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Properties of ternary insulating systems
T2 - The electronic structure of MgSC 4·H 2O
AU - Maslyuk, V. V.
AU - Tegenkamp, Christoph
AU - Pfnür, Herbert
AU - Bredow, Thomas
PY - 2005/4/19
Y1 - 2005/4/19
N2 - Structural and electronic properties of (100)-oriented MgSO 4 and MgSO 4·H 2O surfaces and the adsorption of water on the latter were investigated theoretically with a combination of ab initio and semiempirical methods. Ab initio electronic structure calculations were based on a density functional theory (DFT)-Hartree-Fock (HF) hybrid approach. The semiempirical method MSINDO was used for the determination of the local adsorption geometry of the water molecule. With the hybrid method good agreement was obtained with the experimental band gap of 7.4 eV determined with electron energy loss spectroscopy of polycrystalline MgSO 4· H 2O samples under ultrahigh vacuum conditions. The valence bands of the (100) surfaces of both MgSO 4 and MgSO 4·H 2O are formed mainly by the O2p levels, whereas the S2p states contribute to the lower part of the conduction band. The preferred adsorption site of water at MgSO 4·H 2O (100) is above a surface Mg atom. The water molecule is stabilized by two additional hydrogen bonds with surface atoms. Only small differences between the electronic structure of MgSO 4·H 2O and MgSO 4 were observed. Also, the molecular adsorption of water on the MgSO 4·H 2O surface leads to only small shifts of the electronic energy levels.
AB - Structural and electronic properties of (100)-oriented MgSO 4 and MgSO 4·H 2O surfaces and the adsorption of water on the latter were investigated theoretically with a combination of ab initio and semiempirical methods. Ab initio electronic structure calculations were based on a density functional theory (DFT)-Hartree-Fock (HF) hybrid approach. The semiempirical method MSINDO was used for the determination of the local adsorption geometry of the water molecule. With the hybrid method good agreement was obtained with the experimental band gap of 7.4 eV determined with electron energy loss spectroscopy of polycrystalline MgSO 4· H 2O samples under ultrahigh vacuum conditions. The valence bands of the (100) surfaces of both MgSO 4 and MgSO 4·H 2O are formed mainly by the O2p levels, whereas the S2p states contribute to the lower part of the conduction band. The preferred adsorption site of water at MgSO 4·H 2O (100) is above a surface Mg atom. The water molecule is stabilized by two additional hydrogen bonds with surface atoms. Only small differences between the electronic structure of MgSO 4·H 2O and MgSO 4 were observed. Also, the molecular adsorption of water on the MgSO 4·H 2O surface leads to only small shifts of the electronic energy levels.
UR - http://www.scopus.com/inward/record.url?scp=19944410474&partnerID=8YFLogxK
U2 - 10.1021/jp044736k
DO - 10.1021/jp044736k
M3 - Article
AN - SCOPUS:19944410474
VL - 109
SP - 4118
EP - 4124
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 18
ER -