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- W2066789808 abstract "The electronic structure of S adsorption on goethite (110) surface has been studied by ASED-MO cluster calculations. For S location, the most exposed surface atoms of goethite surface were selected. The calculations show that the surface offers several places for S adsorption. The most energetically stable system corresponds to S location above H atom. We studied in detail the configurations that correspond to the higher OP values. For these configurations, the H-S and Fe-S computed distances are 2.1 and 3.7 Å, respectively. The H-S and Fe-S are mainly bonding interaction with OP values of 0.156 and 0.034, respectively. The Fe-S interaction mainly involves Fe 3d x2-y2 atomic orbitals with lesser participation of Fe 4p y and Fe 3d yz atomic orbitals. The O-S interaction shows the same bonding and antibonding contributions giving a small OP value. The O-S interaction involves O 2p orbitals. There is an electron transfer to the Fe atom from the S atom. On the other hand, there is an electron transfer to S atom from the H and O atoms, respectively." @default.
- W2066789808 created "2016-06-24" @default.
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- W2066789808 date "2006-08-01" @default.
- W2066789808 modified "2023-10-06" @default.
- W2066789808 title "SULFUR ADSORPTION ON THE GOETHITE (110) SURFACE" @default.
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- W2066789808 doi "https://doi.org/10.1142/s0218625x06008359" @default.
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