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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21984
|2 doi
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|a pubmed24n0711.xml
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|a (NLM)22121015
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Gutsev, Gennady L
|e verfasserin
|4 aut
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|a Structure and properties of the aluminum borates Al(BO2)n and Al(BO2)n(-), (n = 1-4)
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|c 2012
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|a Text
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.04.2012
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|a Date Revised 10.01.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a The geometrical and electronic structures of Al(BO(2))(n) and Al(BO(2))(n)(-) (n = 1-4) clusters are computed at different levels of theory including density functional theory (DFT), hybrid DFT, double-hybrid DFT, and second-order perturbation theory. All aluminum borates are found to be quite stable toward the BO(2) and BO(2)(-) loss in the neutral and anion series, respectively. Al(BO(2))(4) belongs to the class of hyperhalogens composed of smaller superhalogens, and should possess a large adiabatic electron affinity (EA(ad)) larger than that of its superhalogen building block BO(2). Indeed, the aluminum tetraborate possesses the EA(ad) of 5.6 eV, which, however, is smaller than the EA(ad) of 7.8 eV of the AlF(4) supehalogen despite BO(2) is more electronegative than F. The EA(ad) decrease in Al(BO(2))(4) is due to the higher thermodynamic stability of Al(BO(2))(4) compared to that of AlF(4). Because of its high EA and thermodynamic stability, Al(BO(2))(4) should be capable of forming salts with electropositive counter ions. We optimized KAl(BO(2))(4) as corresponding to a unit cell of a hypothetical KAl(BO(2))(4) salt and found that specific energy and energy density of such a salt are competitive with those of trinitrotoluol (TNT)
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|a Journal Article
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|a Weatherford, Charles A
|e verfasserin
|4 aut
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|a Johnson, Lewis E
|e verfasserin
|4 aut
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|a Jena, Purusottam
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 4 vom: 05. Feb., Seite 416-24
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:33
|g year:2012
|g number:4
|g day:05
|g month:02
|g pages:416-24
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|u http://dx.doi.org/10.1002/jcc.21984
|3 Volltext
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