A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

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A Comparative Study of the Structural and Electronic Properties of Orthorhombic and Cubic CsPbI3 and Trigonal CsGeI3 using First-Principles Calculations

10.1109/pvsc43889.2021.9518858 ◽

2021 ◽

Author(s):

Saeed S. I. Almishal ◽

Ola Rashwan

Keyword(s):

Comparative Study ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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Comparative study on stability and electronic properties of two-dimensional AlxGa1−xN/GaN heterostructure with variable Al contents

Applied Surface Science ◽

10.1016/j.apsusc.2020.147148 ◽

2020 ◽

Vol 529 ◽

pp. 147148

Author(s):

Lei Liu ◽

Jian Tian ◽

Feifei Lu

Keyword(s):

Comparative Study ◽

Electronic Properties ◽

Two Dimensional ◽

Gan Heterostructure

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Structure, electronic properties, NBO, NLO and chemi-cal reactivity of bis (1, 4-dithiafulvalene) derivatives: functional density theory study

International Journal of Advanced Chemistry ◽

10.14419/ijac.v6i1.8668 ◽

2017 ◽

Vol 6 (1) ◽

pp. 18

Author(s):

Tahar Abbaz ◽

Amel Bendjeddou ◽

Didier Villemin

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Computational Study ◽

Molecular Geometry ◽

Basis Set ◽

Frontier Molecular Orbital ◽

Reactivity Descriptors ◽

Nlo Property ◽

Functional Density Theory ◽

Nucleophilic Reactivity

In this work, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors for a series of molecules containing a TTF function which are bis (1,4-dithiafulvalene) derivatives. They were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties in the ground state such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular properties. Molecular electrostatic potential (MEP) for all compounds were determined to check their electrophilic or nucleophilic reactivity. Fukui index, polarizability, hyperpolarizability, second order NLO property and natural bond orbital (NBO) analyses have also employed to determine the reactivity of bis (1,4-dithiafulvalene) derivatives.

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