Comparison of X12Y12 (X=Al, B and Y=N, P) fullerene-like nanoclusters toward adsorption of dimethyl ether

2018 ◽  
Vol 17 (02) ◽  
pp. 1850013 ◽  
Author(s):  
Ali Shokuhi Rad
Keyword(s):  
Electronic Structure ◽  
Dimethyl Ether ◽  
Density Functional ◽  
Binding Energies ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Charge Analysis ◽  
Adsorption Energies ◽  
P Type ◽  
Semiconducting Property

Density functional theory (DFT) was used for studying the adsorption of dimethyl ether (DME) onto four nanoclusters: [Formula: see text] ([Formula: see text], B and [Formula: see text], P). The interaction energy along with the adsorption energy was investigated, and it was found that DME molecule has higher binding energies upon adsorption on Al-containing clusters, but on the other hand, it results in higher alteration in the electronic structure of B-containing cluster. Outcomes of charge analysis and frontier molecular orbital confirm higher alteration in the electronic structure of the later clusters, suggesting the possible potential of B[Formula: see text]N[Formula: see text] and B[Formula: see text]P[Formula: see text] as two sensitive sensors for DME. Nevertheless, Al-containing clusters showed much better adsorbent property, judging from their higher adsorption energies. The positive values of charge transfer upon DME adsorption confirm the p-type semiconducting property of all these clusters.

Density functional theory study of acrolein adsorption on graphyne

2015 ◽  
Vol 93 (11) ◽  
pp. 1261-1265
Author(s):  
A.R. Karami
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Adsorption Energy ◽  
Density Functional ◽  
Mulliken Charge ◽  
Density Functional Theory Study ◽  
Donor Molecule ◽  
Functional Theory ◽  
Charge Analysis ◽  
Semiconducting Property

We have used density functional theory to study the effect of acrolein adsorption on the electronic properties of graphyne. It is found that the acrolein molecule is physisorbed on graphyne sheets with small adsorption energy and large adsorption distance. Mulliken charge analysis indicates that charge is transferred from the acrolein molecule to the graphyne sheets. In the presence of this charge donor molecule, α- and β-graphyne with semimetallic properties and γ-graphyne with semiconducting property become n-type semiconductors. The sensitivity of the electronic properties of graphyne to the presence of acrolein indicates that graphyne sheets are appropriate materials to use as a sensor for acrolein detection.

scholarly journals Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

2020 ◽  
Vol 2020 ◽  
pp. 1-12 ◽  
Author(s):  
Shahid Hussain ◽  
Shahzad Ali Shahid Chatha ◽  
Abdullah Ijaz Hussain ◽  
Riaz Hussain ◽  
Muhammad Yasir Mehboob ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Global Indices ◽  
Boron Phosphide ◽  
Adsorption Energies ◽  
Molecular Orbital Analysis ◽  
Orbital Analysis ◽  
Optimized Geometries

Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dipole moment, QNBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B12P12 after Zn and SO2 adsorption.

Effect of Meso-Submissions to Electronic Structure and Optical Properties of Ruffled Si Porphyrins Relatives

2014 ◽  
Vol 1028 ◽  
pp. 7-13
Author(s):  
Guo Jun Kang ◽  
Chao Song ◽  
Xue Feng Ren
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Electronic Structures ◽  
Density Functional ◽  
Carrier Transport ◽  
Frontier Molecular Orbital ◽  
Charge Carrier Transport ◽  
Functional Theory

A series of silicon (VI) porphyrins compounds with varying meso substitutions Si (TPP)Cl2 (where X=5,10,15,20-tetraphenylporphyrin), Si (TFP)Cl2 (X=5,10,15,20-tetrafluorenylporphyrin), Si (TQP)Cl2(X=5‚10‚15‚20-tetra (2,3,6,7-tetrahydro-1H,5H-benzo [ij] puinolizine) porphyrin),Si (TMP)Cl2(X=5,10,15,20-tetra (N,N-dimethylphenyl) porphyrin) have been investigated using density functional theory (DFT) to assess the influence of ruffled conformation on the electronic structures, frontier molecular orbital, charge carrier transport, electronic spectra. The electronic structures reveal that all these Si porphyrins display visible ruffling distortion, as the dihedral angle Cα2-N2-N4-Cα4 are ca. 30 ̊. And calculations confirm that ruffed distortion result in higher LUMO energies, lower EA values than corresponding planed Zn porphyrins, especial for similar λhole and λelectron values. These calculations suggest that the ruffled conformation bring about better charge injection and transport, which would broaden the application of distorted porphyrin in several different fields.

scholarly journals Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure

Materials ◽  
2021 ◽  
Vol 14 (23) ◽  
pp. 7384
Author(s):  
Abay Usseinov ◽  
Zhanymgul Koishybayeva ◽  
Alexander Platonenko ◽  
Vladimir Pankratov ◽  
Yana Suchikova ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Type Conductivity ◽  
Deep Donor ◽  
P Type ◽  
Isolated Point

First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2O3 crystals. Hybrid exchange–correlation functional B3LYP within the density functional theory and supercell approach were successfully used to simulate isolated point defects in β-Ga2O3. Based on the results of our calculations, we predict that an oxygen vacancy in β-Ga2O3 is a deep donor defect which cannot be an effective source of electrons and, thus, is not responsible for n-type conductivity in β-Ga2O3. On the other hand, all types of charge states of gallium vacancies are sufficiently deep acceptors with transition levels more than 1.5 eV above the valence band of the crystal. Due to high formation energy of above 10 eV, they cannot be considered as a source of p-type conductivity in β-Ga2O3.

Theoretical Studies on P-Type Conduction in (S,Cu) Co-Doped ZnO

2011 ◽  
Vol 306-307 ◽  
pp. 269-273 ◽  
Author(s):  
Zhi Hua Xiong ◽  
Lan Li Chen ◽  
Chang Da Zheng
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Formation Energy ◽  
Functional Theory ◽  
Rich Condition ◽  
Acceptor Energy Level ◽  
Doped Zno ◽  
Complex Forms ◽  
P Type ◽  
Co Doped

Based on the first-principles calculations with density functional theory, the formation energy and electronic structure of (S, Cu) co-doped ZnO has been investigated, where the doping cases including related defects for Cu mono-doped, S-Cu co-doped, and S-2Cu co-doped ZnO are studied. The calculated results show that the formation energy of S-2Cu complex is lower than that of S-Cu complex under the O-rich condition. From the electronic structure, S-2Cu complex forms a peak of impurity state at the top of valence band. It was further found that heavy doping of Cu, not only enhances the acceptor concentration, but also leads to shallower acceptor energy level. Therefore, we concluded that S-2Cu complex is suitable for yielding better p-type conductivity in ZnO. The results are in good agreement with the experiment results.

Hydrogen binding energies and electronic structure of Ni–Pd particles: a clue to their special catalytic properties

2015 ◽  
Vol 17 (39) ◽  
pp. 26140-26148 ◽  
Author(s):  
Linn Leppert ◽  
Rhett Kempe ◽  
Stephan Kümmel
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Catalytic Properties ◽  
Binding Energies ◽  
Hydrogen Binding ◽  
Functional Theory

We investigate the electronic structure of nickel–palladium systems with first-principles density functional theory (DFT).

scholarly journals Application of multi-edge HERFD-XAS to assess the uranium valence electronic structure in potassium uranate (KUO3)

2022 ◽  
Vol 29 (1) ◽  
Author(s):  
René Bes ◽  
Gregory Leinders ◽  
Kristina Kvashnina
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Relativistic Quantum ◽  
Binding Energies ◽  
Functional Theory ◽  
Crystal Field Strength ◽  
Quantum Chemistry Calculations ◽  
Octahedral Crystal Field ◽  
Electron Binding Energies ◽  
Valence Electronic Structure

The uranium valence electronic structure in the prototypical undistorted perovskite KUO3 is reported on the basis of a comprehensive experimental study using multi-edge HERFD-XAS and relativistic quantum chemistry calculations based on density functional theory. Very good agreement is obtained between theory and experiments, including the confirmation of previously reported Laporte forbidden f–f transitions and X-ray photoelectron spectroscopic measurements. Many spectral features are clearly identified in the probed U-f, U-p and U-d states and the contribution of the O-p states in those features could be assessed. The octahedral crystal field strength, 10Dq, was found to be 6.6 (1.5) eV and 6.9 (4) eV from experiment and calculations, respectively. Calculated electron binding energies down to U-4f states are also reported.

scholarly journals Application of B-=SUB=-12-=/SUB=-N-=SUB=-12-=/SUB=- and B-=SUB=-12-=/SUB=-P-=SUB=-12-=/SUB=- as two fullerene-like semiconductors for adsorption of halomethane: density functional theory study

2017 ◽  
Vol 51 (1) ◽  
pp. 134
Author(s):  
Ali Shokuhi Rad
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Gap Energy ◽  
Adsorption Energies ◽  
Nano Cluster ◽  
Homo Lumo ◽  
Selective Sensor

We examined and discussed the interaction of two halomethanes (mono-chloromethane (MCM), and mono-fluoromethane (MFM) ) with B12N12 and B12P12 fullerene-like semiconductors based on density functional theory (DFT). We calculated adsorption energies and followed the changes in the electronic structure of semiconductors upon adsorption of MCM and MFM. We found that the adsorption on the B12N12 nano-cluster is energetically more favorable compared to B12P12 nano-cluster. Also for both systems we found higher values of adsorption energy for MFM than for MCM. We found that upon adsorption of above-mentioned species on these two fullerene-like semiconductors, the HOMO-LUMO distributions and also the gap energy for each system did not change significantly, which correspond to the physisorption process. As a result, B12N12 is a more appropriate nano-cluster to be used as a selective sensor for halomethanes, especially for MFM. DOI: 10.21883/FTP.2017.01.8191

Electronic Structure and Optical Property of Phosphorus Doped Semiconducting Graphene Nanoribbons

2013 ◽  
Vol 328 ◽  
pp. 813-816
Author(s):  
A Qing Chen
Keyword(s):  
Electronic Structure ◽  
Optical Property ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Functional Theory ◽  
Conduction Bands ◽  
The Density Functional Theory ◽  
Armchair Graphene Nanoribbons ◽  
P Type ◽  
Phosphorus Doped

The electronic structure and optical property of phosphorus doped semiconducting graphene nanoribbons were calculated by using the density functional theory. Energy band structure and optical spectra were considered to show the special electronic structure of phosphorus doped semiconducting graphene nanoribbons. Our results showed that the Fermi energy of phosphorus doped semiconducting graphene nanoribbons entered in the conduction bands, and that the optical coefficient depend on the width of armchair graphene nanoribbons. It is concluded that the phosphorus doped semiconducting graphene nanoribbons behave p type semiconducting. Therefore, our results have a great significance in developing nanomaterial for fabricating the nanophotovoltaic devices.

scholarly journals The Binding mechanism of Ivermectin and levosalbutamol with spike protein of SARS-CoV-2

2021 ◽  
Author(s):  
Joyanta Kumar Saha ◽  
Md. Jahir Raihan
Keyword(s):  
Density Functional ◽  
Binding Energies ◽  
Spike Protein ◽  
Binding Mechanism ◽  
Functional Theory ◽  
Modeling Techniques ◽  
Charge Analysis ◽  
The Stability ◽  
Approved Drugs ◽  
Fda Approved Drugs

Abstract In this study, we have investigated the binding mechanism of two FDA approved drugs (ivermectin and levosalbutamol) with the spike protein of SARs-CoV-2 using three different computational modeling techniques. Molecular docking results predict that ivermectin shows a large binding affinity for spike protein (-9.0 kcal/mol) compared to levosalbutamol (-4.1 kcal/mol). Ivermectin binds with GLN492, GLN493, GLY496 and TRY505 residues in the spike protein through hydrogen bonds and levosalbutamol binds with TYR453 and TYR505 residues. Using density functional theory (DFT) studies, we have calculated the binding energies between ivermectin and levosalbutamol with residues in spike protein which favor their binding are − 17.8 kcal/mol and − 20.08 kcal/mol, respectively. The natural bond orbital (NBO) charge analysis has been performed to estimate the amount of charge transfer that occurred by two drugs during interaction with residues. Molecular dynamics (MD) study confirms the stability of spike protein bound with ivermectin through RMSD and RMSF analyses. Three different computer modeling techniques reveal that ivermectin is more stable than levosalbutamol in the active site of spike protein where hACE2 binds. Therefore, ivermectin can be a suitable inhibitor for SARS-CoV-2 to enter into the human cell through hACE2.

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