Adsorption of Lennard−Jones Molecules on a Hard Wall: A Case Study in the Star-Function Based Density Functional Theory†

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

Download Full-text

Structure of Lennard–Jones fluid near large spherical particles: further test of the “universality” of adjustable parameter in perturbation density functional theory

Molecular Simulation ◽

10.1080/08927020600675715 ◽

2006 ◽

Vol 32 (5) ◽

pp. 391-399

Author(s):

F. Luo ◽

A. Jamnik ◽

Y. Su

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adjustable Parameter ◽

Spherical Particles ◽

Functional Theory ◽

Lennard Jones ◽

Large Spherical

Download Full-text

Integrating Density Functional Theory Modeling with Experimental Data to Understand and Predict Sorption Reactions: Exchange of Salicylate for Phosphate on Goethite

Soil Systems ◽

10.3390/soilsystems4020027 ◽

2020 ◽

Vol 4 (2) ◽

pp. 27 ◽

Cited By ~ 1

Author(s):

James D. Kubicki ◽

Tsutomu Ohno

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mineral Water ◽

Surface Complexes ◽

Functional Theory ◽

Complex Models ◽

Mechanical Approach ◽

Plant Exudates ◽

Quantum Mechanical Approach

Density functional theory (DFT) calculations are a quantum mechanical approach that can be used to model chemical reactions on an atomistic scale. DFT provides predictions on structures, thermodynamics, spectroscopic parameters and kinetics that can be compared against experimentally determined data. This paper is a primer on the basics of utilizing DFT for applications in mineral-water interfaces. In our case-study, we use DFT to model the surface complexes of phosphate and salicylate adsorbed onto the (101) and (210) surfaces of α-FeOOH (goethite), as an example of combining DFT and experiment. These three components are important in the phosphorus-organic matter interactions in soils, and by comparing the energies of the two surface complexes, the exchange energy of salicylate for phosphate onto goethite can be estimated. The structures of the surface complexes are predicted and the resulting vibrational frequencies calculated based on these structures are compared to previous observations. Upon verification of reasonable surface complex models, the potential energy of exchanging salicylate for phosphate is calculated and shown to be significantly exothermic. This model result is consistent with observations of plant exudates, such as salicylate freeing adsorbed phosphate in soils under P-limited conditions.

Download Full-text

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01275k ◽

2020 ◽

Vol 22 (28) ◽

pp. 15805-15830 ◽

Cited By ~ 4

Author(s):

Dale R. Lonsdale ◽

Lars Goerigk

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Model Systems ◽

Electron Model ◽

Functional Theory ◽

The One

The one-electron self-interaction error (SIE) is analysed for 74 Density Functional Theory (DFT) approximations in a series of novel one-electron model systems revealing new aspects of the SIE that should be considered in future DFT developments.

Download Full-text