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• W1992912295 abstract "Ab initio periodic Hartree−Fock calculations along with corrections for correlation effects have been carried out to study the crystal structure of α-MoO3. The nature and energetics of bonding within the solid have been investigated and related to the geometry of the crystal. (MoO3)x chains formed by MoO4 tetrahedra sharing common O corners were shown to be the basic structural units of the solid. Simple Mo···O electrostatic interactions between these chains lead to the formation of the natural layers of MoO3 and establish a 6-fold coordination around Mo atoms. The (100) surface of α-MoO3 solid contains pentacoordinated Mo atoms, brought about by the breaking of interchain interactions, and possessing a Lewis acid character. The adsorption of H2O and CO molecules on these Mo sites was found to be of, essentially, electrostatic nature restoring a bulklike environment around Mo atoms." @default.
• W1992912295 created "2016-06-24" @default.
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• W1992912295 date "1996-01-01" @default.
• W1992912295 modified "2023-09-26" @default.
• W1992912295 title "<i>Ab Initio</i> Study of the Structure of the α-MoO₃ Solid and Study of the Adsorption of H₂O and CO Molecules on Its (100) Surface" @default.
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• W1992912295 doi "https://doi.org/10.1021/jp953727w" @default.
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