Research Optical Characteristics of H2S Molecule Adsorption on Agn (n=2,4,6) Clusters

2013 ◽  
Vol 321-324 ◽  
pp. 499-502
Author(s):  
Hong Zhou ◽  
Jun Feng Wang ◽  
Jun Qing Wen ◽  
Wei Bin Cheng ◽  
Jun Fei Wang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Global Minimum ◽  
Electronic States ◽  
Binding Energies ◽  
Optical Characteristics ◽  
Functional Theory ◽  
Calculation Results ◽  
Planar Geometries

Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of AgnH2S (n=2, 4, 6) clusters. The lowest-energy structures of Ag2, Ag4, Ag6, Ag2H2S, Ag4H2S and Ag6H2S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag2, Ag4and Ag6clusters are planar geometries. The binding energies of Agn(n=2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag4cluster with that of Ag6cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.

Study of Optical Characteristics of H2S Molecule Adsorption on Agn (n=3,5) Clusters

2013 ◽  
Vol 690-693 ◽  
pp. 611-614
Author(s):  
Hong Zhou ◽  
Jun Qing Wen ◽  
Jun Feng Wang ◽  
Jun Fei Wang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Electronic Structures ◽  
Density Functional ◽  
Optical Characteristics ◽  
Functional Theory ◽  
Molecule Adsorption ◽  
Calculation Results ◽  
Planar Geometries

All electronic structures and infrared adsorption spectra of AgnH2S (n=3, 5) clusters have been performed by using density functional theory. We obtain the lowest-energy structures of Ag3, Ag5, Ag3H2S and Ag5H2S clusters. The calculation results show that the lowest-energy structures of Ag3 and Ag5 clusters are planar geometries. The lowest-energy structures of Ag3H2S and Ag5H2S can be obtained by adsorbs immediately H2S on Ag3 and Ag5 clusters. The peak of infrared spectrum is 120cm-1 for Ag3 cluster, which is smaller than that of Ag5 cluster (180 cm-1). The peak of infrared spectrum is 350cm-1 for Ag3H2S cluster, which is larger than that of Ag5H2S cluster (290 cm-1). The comparison illustrates that adsorption H2S molecule make the peak of infrared spectrum shifting to shortwave.

Density Functional Study of H2S Adsorption on Small Agn (n = 1–5)

2013 ◽  
Vol 634-638 ◽  
pp. 47-51 ◽  
Author(s):  
Jun Qing Wen ◽  
A Ping Yang ◽  
Guo Xiang Chen ◽  
Chen Jun Zhang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Global Minimum ◽  
Electronic States ◽  
Functional Study ◽  
Functional Theory ◽  
Energy Gaps ◽  
Single Fold ◽  
Homo And Lumo

The global-minimum geometries and electronic states of AgnH2S (n=1-5) clusters have been calculated using density-functional theory. Our calculations predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different site of Agn clusters, Agn (n=1-5) clusters would like to bond with sulfur atom and the H2S molecule is partial to hold the top location and single fold coordination site in the clusters. After adsorption, the structures of Agn clusters and H2S molecule keep the original structures and are only distorted slightly. The averaged binding energy reveals that adsorption of H2S molecule can strengthen the stabilities of AgnH2S clusters. The second difference in energy and the energy gaps between the HOMO and LUMO of Agn and AgnH2S have been studied.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OF C20 FULLERENES DOPED TRANSITION METAL ATOMS M@C20 (M = Fe, Co, Ti, V)

2010 ◽  
Vol 21 (12) ◽  
pp. 1469-1477 ◽  
Author(s):  
M. SAMAH ◽  
B. BOUGHIDEN
Keyword(s):  
Density Functional Theory ◽  
Magnetic Moment ◽  
Density Functional ◽  
Binding Energies ◽  
Functional Theory ◽  
Magnetic Dipoles ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Semiconductor Behavior ◽  
Co Doped

Structures, binding energies, magnetic and electronic properties endohedrally doped C 20 fullerenes by metallic atoms ( Fe , Co , Ti and V ) have been obtained by pseudopotential density functional theory. All M @ C 20, except Co @ C 20, are more stable than the undoped C 20 cage. The magnetic moment values are 1 and 2μB. These values and semiconductor behavior give to these compounds interesting feature in several technological applications. Titanium doped C 20 has a same magnetic moment than the isolated Ti atom. Hybridization process in the Co doped C 20 fullerene is most strong than in other doped cages. Electrical and magnetic dipoles calculated in the iron doped C 20 are very strong compared with other clusters.

Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

2021 ◽  
Author(s):  
Behnaz Abyaz ◽  
Zabiollah Mahdavifar ◽  
Georg Schreckenbach ◽  
Yang Gao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
New Material ◽  
Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

scholarly journals Density functional theory study on the atomic structure and electronic states of Cu(100) (2×22)R45°-O surface

2005 ◽  
Vol 54 (11) ◽  
pp. 5350
Author(s):  
Cai Jian-Qiu ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Zhao Xin-Xin ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Atomic Structure ◽  
Density Functional ◽  
Electronic States ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

2021 ◽  
Author(s):  
Ian Murphy ◽  
Peter Rice ◽  
Madison Monahan ◽  
Leo Zasada ◽  
Elisa Miller ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Binding Energies ◽  
Diazonium Salts ◽  
Surface Functional Group ◽  
Covalent Functionalization ◽  
Substitution Pattern ◽  
Core Electron ◽  
Functional Theory

Covalent functionalization of Ni2P nanocrystals was demonstrated using aryl-diazonium salts. Spontaneous adsorption of aryl functional groups was observed, with surface coverages ranging from 20-96% depending on the native reactivity of the salt as determined by the aryl substitution pattern. Increased coverage was possible for low reactivity species using a sacrificial reductant. Functionalization was confirmed using thermogravimetric analysis, FTIR and X-ray photoelectron spectroscopy. The structure and energetics of this nanocrystal electrocatalyst system, as a function of ligand coverage, was explored with density functional theory calculations. The Hammett parameter of the surface functional group was found to linearly correlate with the change in Ni and P core-electron binding energies and the nanocrystal’s experimentally and computationally determined work-function. The electrocatalytic activity and stability of the functionalized nanocrystals for hydrogen evolution were also improved when compared to the unfunctionalized material, but a simple trend based on electrostatics was not evident. We used density functional theory to understand this discrepancy and found that H adsorption energies on the covalently functionalized Ni2P also do not follow the electrostatic trend and are predictive descriptors of the experimental results.

Theoretical Research on Structure and Infrared Spectra of the 9-Methacrylate Carbazole Molecule

2022 ◽  
Vol 905 ◽  
pp. 117-121
Author(s):  
Hui Li ◽  
Bing Guo ◽  
Kun Wang ◽  
Ming Yu Zhou
Keyword(s):  
Infrared Spectrum ◽  
Density Functional ◽  
Spatial Configuration ◽  
Density Functional Theory Method ◽  
Peak Position ◽  
Theoretical Research ◽  
Imaginary Frequency ◽  
Functional Theory ◽  
Calculation Results ◽  
Base Group

Using the quantum chemical density functional theory method in the Gaussian03W package, the spatial configuration of this compound is optimized by using B3LYP/6-31G(d) as the base group, in which the data of bond length, bond angle and spatial dihedral angle of the compound molecule are obtained. Based on the optimized stable structure, the infrared vibration frequency of the molecule is calculated, and the infrared spectrum is drawn. There is no imaginary frequency in the calculation results of frequency value, which indicates that the optimized configuration of 9-methacryloyl carbazole molecule is reasonable, and the peak position of infrared spectrum is assigned.

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