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DFT study of the trioxotriangulene derivatives in bulk state

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Luiza Buimaga-Iarinca, Calin G Floare, Cristian Morari

Editorial: Chemical Physics Letters, 598, p.48-62, 2014.


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.

Cuvinte cheie: teoria functionala a densitatii, interactii van der Waals, derivati ai trioxotriangulenei // Density Functional Theory, van der Waals interactions, trioxotriangulene derivatives