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• W2000705945 abstract "Fully relativistic, four-component density functional theory electronic structure calculations were performed for MBr5, MOBr3, MBr6−, KMBr6, and MBr5Cl− of group-5 elements Nb, Ta, and element 105, Db, with the aim to predict adsorption behaviour of the bromides in gas-phase chromatography experiments. It was shown that in the atmosphere of HBr/BBr3, the pentabromides are rather stable, and their stability should increase in the row Nb &lt; Db &lt; Ta. Several mechanisms of adsorption were considered. In the case of adsorption by van der Waals forces, the sequence in volatility of the pentabromides should be Nb &lt; Ta &lt; Db, being in agreement with the sublimation enthalpies of the Nb and Ta pentabromides. In the case of adsorption by chemical forces (on a quartz surface modified with KBr/KCl), formation of the MBr5L− (L = Cl, Br) complex should occur, so that the volatility should change in an opposite way, i.e., Nb &gt; Ta &gt; Db. This sequence is in agreement with the one observed in the “one-atom-at-a-time” chromatography experiments. Some other scenarios, such as surface oxide formation were also considered but found to be irrelevant." @default.
• W2000705945 created "2016-06-24" @default.
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• W2000705945 date "2012-01-19" @default.
• W2000705945 modified "2023-09-27" @default.
• W2000705945 title "Theoretical predictions of properties and gas-phase chromatography behaviour of bromides of group-5 elements Nb, Ta, and element 105, Db" @default.
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• W2000705945 doi "https://doi.org/10.1063/1.3676176" @default.
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