scholarly journals QTAIM investigations of decorated graphyne and boron nitride for Li detection

2017 ◽  
Vol 82 (3) ◽  
pp. 289-301 ◽  
Author(s):  
Maryam Dehestani ◽  
Leila Zeidabadinejad ◽  
Sedigheh Pourestarabadi
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Chemical Properties ◽  
Strong Interactions ◽  
The Novel ◽  
Theoretical Understanding ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Carbon Based

The interactions between thirteen Li atoms and graphyne (GY) and boron nitride (BN-yne) were investigated by the density functional theory (DFT). The electronic and structural properties of the interactions between the hollow sites of GY and BN-yne with Li atoms were unveiled within the quantum theory of atoms in molecules (QTAIM) framework. Theoretical understanding of the interactions between Li atoms and extended carbon-based network structures is crucial for the development of new materials. Herein, calculations to explore the impact of Li decoration on the GY and BN-yne are reported. It was predicted that Li decoration would increase the density of state of these sheets. Owing to strong interactions between Li and the GY and BNyne, dramatic changes in the electronic properties of the sheets together with large band gap variations have been observed. The present study sheds deep insight into the chemical properties of the novel carbon?based two-dimensional (2D) structures beyond the graphene sheet.

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

scholarly journals Structural Aspects of the Ortho Chloro- and Fluoro- Substituted Benzoic Acids: Implications on Chemical Properties

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 4908 ◽  
Author(s):  
Gulce Ogruc Ildiz ◽  
Rui Fausto
Keyword(s):  
Density Functional ◽  
Chemical Properties ◽  
Benzoic Acids ◽  
Energy Decomposition ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Inert Matrices ◽  
Potential Energy Landscapes ◽  
Substituted Benzoic Acids ◽  
Structural Aspects

This article presents a detailed comprehensive investigation of the ortho fluoro- and chloro- substituted benzoic acids both, as isolated molecules and in the crystalline phase. Quantum chemical calculations performed within the density functional theory (DFT) formalism are used to investigate the potential energy landscapes of the molecules, taking into special consideration the effects of the interactions between the carboxylic group and the ortho halogen substituents, as well as the nature of these later on the structure and properties of the investigated systems. The structures of the relevant conformers of the molecules are discussed in comparative terms, and used to rationalize experimental data obtained for the compounds in the gas phase and isolated in low-temperature inert matrices. The UV-induced photofragmentation reactions of two of the compounds isolated in cryogenic inert matrices were studied as illustrative cases. The structures of the crystals reported previously in the literature are revisited and discussed also in a comparative basis. Particular emphasis is given to the analysis of the intermolecular interactions in the different crystals, using Hirshfeld surface analysis, the CE-B3LYP energy decomposition model and the HOMA index, and to their correlation with thermodynamic data.

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

Electronic and structural study of hexagonal TiC nanowires: ab initio study

BIBECHANA ◽  
2018 ◽  
Vol 16 ◽  
pp. 7-14 ◽  
Author(s):  
Puspa Raj Adhikari ◽  
Om Prakash Upadhyay ◽  
Gopi Chandra Kaphle ◽  
Anurag Srivastava
Keyword(s):  
Density Functional ◽  
Small Diameter ◽  
Hexagonal Structure ◽  
Density Of State ◽  
Electronic Density ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The One ◽  
The Impact ◽  
Bulk Structures

Nanowire are the one-dimensional nanostructure with the diameter order of one to few hundred nanometre. These structure shows unique properties other than their bulk structures. In this article, a qualitative first principle discussion of TiC nanowire is reported, indicating the impact of DFT based GGA relativistic corrections on its electronic properties. Here, we analyse   the Titanium Carbide (TiC) nanowire of hexagonal structure periodic in Z-direction with the density functional theory (DFT). The GGA with RBBE Correlation analysis of this material shows the metallic characteristics in its bulk but the electronic density of  state shows that the hybridization state are different from their bulk when the material is analysed in nanostructure form. Three structures of hexagonal TiC nanowire directed in (1,1,1) plane were analysed to explore diameter (4-18) Å dependent comparative study of electronic, stabilizing and optical property which shows unique different result counterparts to its bulk. Hexagonal TiC nanowire were found to be semiconducting with narrow band gap (0.21-0.34) eV in small diameter while metallic in higher diameter. They are comparable stables as their bulk for higher structure. Similarly, for the same investigation, the structures are cross checked by surface atom passivation to verify the reliability of the result that we found.BIBECHANA 16 (2019) 7-14

ELECTRONIC STRUCTURE OF Si20 FULLERENE AND SOLID Si20

1996 ◽  
Vol 03 (01) ◽  
pp. 721-728 ◽  
Author(s):  
SUSUMU SAITO
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Level Density ◽  
The Novel ◽  
Functional Theory ◽  
Metal Atoms ◽  
The Density Functional Theory ◽  
Real Geometry ◽  
Bond Network ◽  
The Ideal

The electronic structure of the dodecahedral Si 20 fullerene obtained in the density-functional theory is discussed. In addition, the Si 46 lattice, which is known to be the real geometry of the Si atoms when crystallized with metal atoms, is pointed out to be essentially solid Si 20, and its geometrical and electronic properties are also discussed. The novel pentagonal bond network in these materials is found to have strong influence on their electronic structure. In the case of Na 2 Ba 6 Si 46, which is the ideal phase of superconducting-doped solid Si 20, the high Fermi-level density of states due to the hybridization between the Ba states and the Si 46 conduction-band states is considered to be important for the observed superconductivity.

scholarly journals Adsorption Properties of Oxygen onH-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory

2011 ◽  
Vol 8 (2) ◽  
pp. 609-614 ◽  
Author(s):  
Mohammad T. Baei ◽  
F. Kaveh ◽  
P. Torabi ◽  
S. Zahra Sayyad- Alangi
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Boron Nitride ◽  
Density Functional ◽  
Stable State ◽  
Adsorption Properties ◽  
Boron Nitride Nanotube ◽  
Vertical Orientation ◽  
Functional Theory ◽  
The Density Functional Theory

The density functional theory (DFT) has been used to simultaneously investigate physic/chemi-sorption properties of oxygen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G*level of theory using gaussian 98 suites of program. physisorption of O2outside the BNNT with a vertical orientation to the tube axis above a boron atom is the most stable state of physisorption and its binding energy is -0.775 kcal/mol. In the chemisorption of O2molecule, the most stable state is above two adjacent B and N atoms of a hexagon with a B-N bond length of 2.503 Å and the binding energy of adsorbed oxygen atoms -14.389 kcal/mol. Based on these results, We also provide the effects of O2adsorption on the electronic properties of BNNTs.

scholarly journals Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

2014 ◽  
Vol 2 (46) ◽  
pp. 10017-10030 ◽  
Author(s):  
Guiling Zhang ◽  
Sun Peng ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods.

scholarly journals The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables

2015 ◽  
Vol 3 (16) ◽  
pp. 4039-4049 ◽  
Author(s):  
Xiu Yan Liang ◽  
Guiling Zhang ◽  
Peng Sun ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron–nitride nanotube (BNNT) (10,10) nanocables, including (VBz)n@CNT and (VBz)n@BNNT (where Bz = C6H6), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

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