DFT study on the interaction between atomic aluminum and graphene

In the present work, molecular orbital calculations using cluster models were performed within density functional theory (DFT) in order to study the adsorption of an Al atom on regular and defective graphene. Depending on the theoretical treatment of electronic exchange and correlations effects, different bonding results for the adsorption on the perfect surface are obtained. On the other hand, they are very similar for Al adsorbed on a carbon monovacancy. On regular graphene, the adsorption is exothermic when the Perdew, Burke and Ernzerhof (PBE) functional is used and endothermic with the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) functional. Regarding the defective graphene surface, it was shown that the carbon atoms of concave angles in the vacancy are the most reactive to a radical attack. The adsorption of an Al atom on the vacancy restores the trigonal symmetry lost after the extraction of the C atom from regular graphene. Complementary calculations performed at PBE level on both regular and defective surfaces imposing periodic conditions qualitatively support the results obtained with the cluster model.

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Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽

10.3390/molecules26071947 ◽

2021 ◽

Vol 26 (7) ◽

pp. 1947

Author(s):

Delano P. Chong

Keyword(s):

Density Functional Theory ◽

Vapor Phase ◽

Density Functional ◽

Computational Study ◽

Geometry Optimization ◽

The Other ◽

Functional Theory ◽

Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

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Predicting the new carbon nanocages, fullerynes: a DFT study

Scientific Reports ◽

10.1038/s41598-021-82142-2 ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Mohammad Qasemnazhand ◽

Farhad Khoeini ◽

Farah Marsusi

Keyword(s):

Density Functional Theory ◽

Lithium Ion Batteries ◽

Density Functional ◽

Lithium Ion ◽

The Other ◽

Electron Affinities ◽

Chemical Formula ◽

Functional Theory ◽

Triple Bonds ◽

Structural And Electronic Properties

AbstractIn this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.

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Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

Applied Surface Science ◽

10.1016/j.apsusc.2011.02.135 ◽

2011 ◽

Vol 257 (17) ◽

pp. 7443-7446 ◽

Cited By ~ 31

Author(s):

Shuanghong Gao ◽

Zhaoyu Ren ◽

Lijuan Wan ◽

Jiming Zheng ◽

Ping Guo ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Graphene Surface ◽

Boron Doped ◽

Doped Graphene

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Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

Eclética Química Journal ◽

10.26850/1678-4618eqj.v33.1.2008.p71-76 ◽

2018 ◽

Vol 33 (1) ◽

pp. 71

Author(s):

Ali Hashem Essa ◽

A. F. Jalbout

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Ground State ◽

Density Functional ◽

Molecular Orbital Calculations ◽

Active Molecule ◽

Dft Methods ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

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Density functional theory study on the structural, reactivity, and electronic properties of all mono-, di-, tri-, tetra-, and penta-fluoroanilines as monomers for conducting polymers

Canadian Journal of Chemistry ◽

10.1139/v2012-080 ◽

2012 ◽

Vol 90 (10) ◽

pp. 902-914 ◽

Cited By ~ 4

Author(s):

Hossein Shirani Il Beigi

Keyword(s):

Density Functional Theory ◽

Conducting Polymers ◽

Structural Properties ◽

Density Functional ◽

Dipole Moments ◽

Radical Cations ◽

The Other ◽

Functional Theory ◽

Density Distributions ◽

Electric Polarizabilities

Electrical and structural properties of mono-, di-, tri-, tetra-, and penta-fluoroanilines as candidate monomers for new conducting polymers have been investigated using hybrid density functional theory (B3LYP/6–311+G**) based methods. The effects of the number and position of the fluorine atoms on the electrical and structural properties of fluoroanilines and their radical cations have also been investigated. The values of the vibrational frequencies, charge and spin-density distributions, ionization potentials, dipole moments, electric polarizabilities, HOMO-LUMO gaps, and the NICS values of these compounds have been calculated and analyzed as well. The results showed that the double bonds in 2-fluoroaniline and 2,5-difluoroaniline are more delocalized compared with other fluoroanilines; therefore, these molecules have the most aptitude for the electropolymerization reactions. The frequency analysis showed that the electrochemical stability of 2-fluoroaniline is greater than the other fluoroanilines. Also, this molecule possesses the largest NICS value compared to the other fluoroanilines. Consequently, 2-fluoroaniline has the largest ring current and the highest conductivity among all other monomers. Based on the results obtained, 2-fluoroaniline and 2,5-difluoroaniline are the best candidate monomers among all fluoroanilines for the synthesis of corresponding conducting polymers.

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Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05711g ◽

2018 ◽

Vol 20 (41) ◽

pp. 26506-26512 ◽

Cited By ~ 4

Author(s):

Deepak Kumar ◽

Thillai Govindaraja ◽

Sailaja Krishnamurty ◽

Selvaraj Kaliaperumal ◽

Sourav Pal

Keyword(s):

Density Functional Theory ◽

Chemical Bonding ◽

Density Functional ◽

Computational Study ◽

Dissociative Chemisorption ◽

Functional Theory ◽

Hydrogen Molecules ◽

Defective Graphene

Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Aln, n = 4–8 and 13) and monovacant defective graphene.

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