Adsorption behavior of O2 on vacancy-defected graphene with transition-metal dopants: A theoretical study

2018 ◽  
Vol 32 (27) ◽  
pp. 1850304 ◽  
Author(s):  
Qingxiao Zhou ◽  
Yongliang Yong ◽  
Xiangying Su ◽  
Weiwei Ju ◽  
Zhibing Fu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Theoretical Study ◽  
Dft Method ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Defect Sites ◽  
The Density Functional Theory ◽  
Adsorption Complexes ◽  
Mn Doped

The influence of vacancy and dopants on the adsorption of O2 molecule on graphene was explored by using the density functional theory (DFT) method. The results indicated that the presence of vacancy-defect improved the sensitivity of graphene toward the O2 molecule. Furthermore, the two O atoms of O2 molecule separately formed chemical bonds with C atoms at the defect sites. After introducing the transition-metal (TM) dopants, the O–O bond length of O2 molecule was enlarged by the adsorption on the surface of graphene. Furthermore, the Mn-doped adsorption complexes became magnetic, which was mainly contributed by the O-2p and Mn-3d orbitals.

Influence of vacancy defects and 3d transition metal adatoms on the electronic and magnetic properties of graphene

RSC Advances ◽  
2016 ◽  
Vol 6 (95) ◽  
pp. 92857-92861 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Zhibing Fu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Defected Graphene

Based on the density functional theory (DFT) method, we investigated the geometry stability, electronic and magnetic properties of vacancy-defected graphene with and without the adsorption of transition metal (TM) adatoms (V, Cr, and Mn).

Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 21823-21830 ◽  
Author(s):  
Xueli Zhang ◽  
Junqing Yang ◽  
Ming Lu ◽  
Xuedong Gong
Keyword(s):  
Energetic Materials ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Intramolecular Interaction ◽  
Earth Metal ◽  
Structure Stability ◽  
Alkaline Earth Metal ◽  
Functional Theory ◽  
The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology

2011 ◽  
Vol 2011 ◽  
pp. 1-10 ◽  
Author(s):  
Laura Cecilia Bichara ◽  
Hernán Enrique Lanús ◽  
Evelina Gloria Ferrer ◽  
Mónica Beatriz Gramajo ◽  
Silvia Antonia Brandán
Keyword(s):  
Citric Acid ◽  
Force Field ◽  
Density Functional ◽  
Solid Phase ◽  
Dft Method ◽  
Electronic Charge ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atoms In Molecules Theory ◽  
Best Fit

We have carried out a structural and vibrational theoretical study for the citric acid dimer. The Density Functional Theory (DFT) method with the B3LYP/6-31G∗ and B3LYP/6-311++ methods have been used to study its structure and vibrational properties. Then, in order to get a good assignment of the IR and Raman spectra in solid phase of dimer, the best fit possible between the calculated and recorded frequencies was carry out and the force fields were scaled using the Scaled Quantum Mechanic Force Field (SQMFF) methodology. An assignment of the observed spectral features is proposed. A band of medium intensity at 1242  together with a group of weak bands, previously not assigned to the monomer, was in this case assigned to the dimer. Furthermore, the analysis of the Natural Bond Orbitals (NBOs) and the topological properties of electronic charge density by employing Bader's Atoms in Molecules theory (AIM) for the dimer were carried out to study the charge transference interactions of the compound.

scholarly journals Chloroquine drug and Graphene complex for treatment of COVID-19

2020 ◽  
Author(s):  
Saeedeh Mohammadi ◽  
Mohammad Esmailpour ◽  
Mina Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Dft Method ◽  
Complex State ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electrical Properties ◽  
Suitable Structure ◽  
Drug Complex

Abstract This paper is a new step in helping the treatment of coronavirus by improving the performance of chloroquine drug. For this purpose, we propose a complex of chloroquine drug with graphene nanoribbon (GNR) scheme. We compute the structural and electrical properties and absorption of chloroquine (C18H26ClN3) and GNR complex using the density functional theory (DFT) method. By creating a drug and GNR complex, the density of states of electrons increases and the energy gap decreases compared to the chloroquine. Also, using absorption calculations and spectrums such as infrared and UV-Vis spectra, we showed that GNR is a suitable structure for creating chloroquine drug complex. Our results show that the dipole moment, global softness and electrophilicity for the drug complex increases compared to the non-complex state. Our calculations can be useful for increasing performance and reducing the side effects of chloroquine, and thus can be effective in treating coronavirus.

Effect of the vacancy on the electrical transport properties of boron nitride nanosheets

2021 ◽  
Author(s):  
Reza Sadeghi ◽  
Mojtaba Yaghobi ◽  
Mohammad Reza Niazian ◽  
Mohammad ali Ramzanpour
Keyword(s):  
Electrical Transport ◽  
Density Functional ◽  
Vacancy Defect ◽  
Defect Engineering ◽  
Electrical Transport Properties ◽  
Functional Theory ◽  
Crystalline Materials ◽  
The Density Functional Theory ◽  
Left And Right ◽  
Non Equilibrium Green’S Function

Abstract Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementation of BN nanosheets in nanoelectronic systems and devices.

scholarly journals Theoretical Investigation of Energetic Salts with Pentazolate Anion

Molecules ◽  
2020 ◽  
Vol 25 (8) ◽  
pp. 1783
Author(s):  
Hao-Ran Wang ◽  
Chong Zhang ◽  
Bing-Cheng Hu ◽  
Xue-Hai Ju
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Calculated Density ◽  
The Density Functional Theory ◽  
Energetic Salts ◽  
Vertical Electron Affinity ◽  
The Difference ◽  
Nitrogen Contents ◽  
Experimental Density

Energetic salts based on pentazolate anion (cyclo-N5−) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5−. The vertical electron affinity (VEA) of the cations and vertical ionization potential (VIP) of the anions for 135 energetic salts and some cyclo-N5− salts were calculated by the density functional theory (DFT). The magnitudes of VEA and VIP, and their matchability were analyzed. The results based on the calculations at the B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVTZ levels indicate that there is an excellent compatibility between cyclo-N5− and cation when the difference between the VEA of cation and the VIP of cyclo-N5− anion is −2.8 to −1.0 eV. The densities of the salts were predicted by the DFT method. Relationship between the calculated density and the experimental density was established as ρExpt = 1.111ρcal − 0.06067 with a correlation coefficient of 0.905. This regression equation could be in turn used to calibrate the calculated density of the cyclo-N5− energetic salts accurately. This work provides a favorable way to explore the energetic salts with excellent performance based on cyclo-N5−.

Theoretical study of NO3− interacting with carbon nanotube

Open Physics ◽  
2008 ◽  
Vol 6 (1) ◽  
Author(s):  
Silvete Guerini ◽  
David Azevedo ◽  
Maria Lima ◽  
Ivana Zanella ◽  
Josué Filho
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Quantum Mechanical ◽  
Mechanical Interaction ◽  
Electronic Density ◽  
Functional Theory ◽  
Consistent Field ◽  
The Density Functional Theory ◽  
Self Consistent Field ◽  
Field Form

AbstractThis paper deals with quantum mechanical interaction of no 3− with (5,5) and (8,0) swcnts. To perform this we have made an ab initio calculation based on the density functional theory. In these framework the electronic density plays a central role and it was obtained of a self-consistent field form. It was observed through binding energy that NO3− molecule interacts with each nanotube in a physisorption regime. We propose these swcnts as a potential filter device due to reasonable interaction with NO3− molecule. Besides this type of filter could be reusable, therefore after the filtering, the swcnts could be separated from NO3− molecule.

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