DFT study of the trioxotriangulene derivatives in bulk state

[Display omitted] •Trioxotriangulene derivatives.•van der Waals interaction.•Benchmark calculations.•Electronic structure properties.•Density functional theory. We present density functional theory investigations on the electronic structure properties for three derivatives of trioxotriangulene that...

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Bibliographic Details
Published inChemical physics letters Vol. 598; pp. 48 - 52
Main Authors Buimaga-Iarinca, Luiza, Floare, Calin G., Morari, Cristian
Format Journal Article
LanguageEnglish
Published Elsevier B.V 08.04.2014
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Summary:[Display omitted] •Trioxotriangulene derivatives.•van der Waals interaction.•Benchmark calculations.•Electronic structure properties.•Density functional theory. We present density functional theory investigations on the electronic structure properties for three derivatives of trioxotriangulene that were recently used as electrode materials in Li–ion batteries. We compare the results obtained by standard GGA exchange–correlation functionals with those based on recently developed van der Waals exchange–correlation functionals for the free molecules and bulk structures. This allows us to point out the importance of van der Waals interaction for the stability of the structures as well as the main characteristics of the electronic structures.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2014.03.002