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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21069
|2 doi
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|a pubmed24n0603.xml
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|a (DE-627)NLM180928368
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|a (NLM)18629806
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|a DE-627
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|e rakwb
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|a eng
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|a Kerber, Torsten
|e verfasserin
|4 aut
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|a Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory
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|c 2008
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|a Text
|b txt
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 04.09.2008
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|a Date Revised 04.08.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc.
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|a Ewald summation is used to apply semiempirical long-range dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in density functional theory. Using the parameters determined before for molecules and the Perdew-Burke-Ernzerhof functional, structure parameters and binding energies for solid methane, graphite, and vanadium pentoxide are determined in close agreement with observed values. For methane, a lattice constant a of 580 pm and a sublimation energy of 11 kJ mol(-1) are calculated. For the layered solids graphite and vanadia, the interlayer distances are 320 pm and 450 pm, respectively, whereas the graphite interlayer energy is -5.5 kJ mol(-1) per carbon atom and layer. Only when adding the semiempirical dispersion corrections, realistic values are obtained for the energies of adsorption of C(4) alkenes in microporous silica (-66 to -73 kJ mol(-1)) and the adsorption and chemisorption (alkoxide formation) of isobutene on acidic sites in the micropores of zeolite ferrierite (-78 to -94 kJ mol(-1)). As expected, errors due to missing self-interaction correction as in the energy for the proton transfer from the acidic site to the alkene forming a carbenium ion are not affected by the dispersion term. The adsorption and reaction energies are compared with the results from Møller-Plesset second-order perturbation theory with basis set extrapolation
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|a Journal Article
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|a Sierka, Marek
|e verfasserin
|4 aut
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|a Sauer, Joachim
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 13 vom: 10. Okt., Seite 2088-97
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:29
|g year:2008
|g number:13
|g day:10
|g month:10
|g pages:2088-97
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|u http://dx.doi.org/10.1002/jcc.21069
|3 Volltext
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