Importance of dispersion in density functional calculations of cesium chloride and its related halides
MetadataShow full item record
The ionic compound cesium chloride adopts a cubic crystal structure bearing the same name. However, ab initio electronic structure calculations based on density functional theory methods using generalized gradient approximation functionals do not predict that cesium chloride adopts this phase. In this paper we apply semiempirical methods (density functional theory plus a pairwise dispersion correction) to account for missing van der Waals interactions within cesium chloride. The C6 and R0 dispersion parameters for cesium are established within Grimme's DFT+D2 formalism. Inclusion of the dispersion corrections is found not only to improve the quality of structures in comparison to experiment for all cesium halides, but also leads to the correct prediction of the ground-state phase under ambient conditions.
©2013 American Physical Society
Showing items related by title, author, creator and subject.
Rajaeian, Babak (2012)Thin film composite (TFC) membranes have long been used by many large-scale applications (i.e., water and wastewater treatment). Recently, conventional polymeric TFC membranes are facing with short longevity due to high ...
Effect of nitrogen-containing functionalization on the electrocatalytic activity of PtRu nanoparticles supported on carbon nanotubes for direct methanol fuel cellsCheng, Yi; Xu, C.; Shen, P.; Jiang, San Ping (2014)PtRu nanoparticles (NPs) with average size of ∼3 nm are supported onto poly(diallyldimethylammonium chloride) (PDDA), polyethylenimine (PEI), 1-aminopyrene (1-AP or AP), and terahydrofuran (THF) functionalized multi-walled ...
Prediction of Salinity of Salty Crude Oil Using Arrhenius-Type Asymptotic Exponential Function and Vandermonde MatrixBahadori, Alireza (2011)Production of wet crude because of a rise in the oil/water contact in many oil fields has been a growing field problem, and it has affected the quality of crudes. In almost all cases, salt is dissolved in the water that ...