scholarly journals Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

2015 ◽  
Vol 17 (26) ◽  
pp. 17159-17168 ◽  
Author(s):  
K. Mahjoubi ◽  
D. M. Benoit ◽  
N.-E. Jaidane ◽  
M. Mogren Al-Mogren ◽  
M. Hochlaf
Keyword(s):  
Density Functional Theory ◽  
Spectroscopic Study ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Rare Gas ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Matrix Embedding

Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices.

scholarly journals Modelling excited states of weakly bound complexes with density functional theory

2014 ◽  
Vol 16 (28) ◽  
pp. 14455-14462 ◽  
Author(s):  
Edward A. Briggs ◽  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Rydberg State ◽  
Dispersion Correction ◽  
Weakly Bound ◽  
Functional Theory ◽  
Weakly Bound Complexes

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

scholarly journals Density Functional Theory with Modified Dispersion Correction for Metals Applied to Self-Assembled Monolayers of Thiols on Au(111)

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
M. P. Andersson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dimethyl Disulfide ◽  
Gold Surface ◽  
Self Assembled Monolayers ◽  
Dispersion Correction ◽  
Dissociative Chemisorption ◽  
Functional Theory ◽  
Assembled Monolayers ◽  
Self Assembled

Using sound physical principles we modify the DFT-D2 atom pairwise semiempirical dispersion correction to density functional theory to work for metallic systems and in particular self-assembled monolayers of thiols on gold surfaces. We test our approximation for two functionals PBE-D and revPBE-D for lattice parameters and cohesive energies for Ni, Pd, Pt, Cu, Ag, and Au, adsorption energies of CO on (111) surfaces of Pd, Pt, Cu, Ag, and Au, and adsorption energy of benzene on Ag(111) and Au(111). Agreement with experimental data is substantially improved. We apply the method to self-assembled monolayers of alkanethiols on Au(111) and find reasonable agreement for PBE-D and revPBE-D for both physisorption of n-alkanethiols as well as dissociative chemisorption of dimethyl disulfide as an Au-adatom-dithiolate complex. By modifying the C6 coefficient for Au, we obtain quantitative agreement for physisorption and chemisorption for both PBE-D and revPBE-D using the same set of parameters. Our results confirm that inclusion of dispersion forces is crucial for any quantitative analysis of the thiol and thiolate bonds to the gold surface using quantum chemical calculations.

scholarly journals Structural Refinement and Density Functional Theory Study of Synthetic Ge-Akaganéite (β-FeOOH)

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 239
Author(s):  
Donghoon Chung ◽  
Changyun Park ◽  
Woohyun Choi ◽  
Yungoo Song
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Model ◽  
Dispersion Correction ◽  
Chemical Formula ◽  
Structural Refinement ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Twisted Cube

In this study, we propose a revised structural model for highly ordered synthetic Ge-akaganéite, a stable analogue of tunnel-type Fe-oxyhydroxide, based on the Rietveld refinement of synchrotron X-ray diffraction data and density functional theory with dispersion correction (DFT-D) calculations. In the proposed crystal structure of Ge-akaganéite, Ge is found not only in the tunnel sites as GeO(OH)3− tetrahedra, but also 4/5 of total Ge atoms are in the octahedral sites substituting 1/10 of Fe. In addition, the tunnel structures are stabilized by the presence of hydrogen bonds between the framework OH and Cl− species, forming a twisted cube structure and the GeO(OH)3− tetrahedra corner oxygen, forming a conjugation bond. The chemical formula of the synthetic Ge-akaganéite was determined to be (Fe7.2Ge0.8)O8.8(OH)7.2Cl0.8(Ge(OH)4)0.2.

Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

2016 ◽  
Vol 18 (28) ◽  
pp. 19118-19122 ◽  
Author(s):  
M. P. Andersson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Adsorption ◽  
Dispersion Correction ◽  
Functional Theory

We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111).

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