scholarly journals Неэмпирические расчеты структуры и устойчивости нанотрубок на основе монохалькогенидов галлия

2020 ◽  
Vol 62 (6) ◽  
pp. 908
Author(s):  
В.В. Карпов ◽  
А.В. Бандура ◽  
Р.А. Эварестов
Keyword(s):  
Strain Energy ◽  
Density Functional ◽  
Density Functional Method ◽  
Computer Code ◽  
Functional Method ◽  
Dispersion Interactions ◽  
Hartree Fock ◽  
Armchair Nanotubes ◽  
Different Diameters ◽  
First Time

For the first time first-principles calculations were performed to get the dependences of strain energy and band gap of achiral nanotubes obtained by rolling up monolayers of gallium (II) sulfide and selenide. The hybrid density functional method (with 13% of the Hartree-Fock exchange) within the CRYSTAL17 computer code was used. The empirical Grimme correction was applied to describe the dispersion interactions between layers accurately. As a result of simulations of nanotubes with different chirality and different diameters, the minimum diameters of the stable single-walled nanotubes were determined, which retain the continuity of the chemical bonds on the outer nanotube surface. It was shown that the strain energy dependence on a diameter obeys a classical law of inverse squares and is the same for «zigzag» and «armchair» nanotubes.

Structural, optoelectronic and charge transport properties of the complexes of indigo encapsulated in carbon nanotubes

2018 ◽  
Vol 20 (22) ◽  
pp. 15158-15167 ◽  
Author(s):  
Ankita Joshi ◽  
C. N. Ramachandran
Keyword(s):  
Carbon Nanotubes ◽  
Charge Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Different Diameters

The complexes of indigo encapsulated in carbon nanotubes of different diameters are investigated using the dispersion corrected density functional method and their optoelectronic and charge transport properties are discussed.

scholarly journals Xrd, Quantum Chemical, Vibrational, Thermal and Antifungal Activity Analysis on 3-Nitroanilinium Hydrogen Oxalate

2019 ◽  
Vol 9 (1S3) ◽  
pp. 319-323
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Geometrical Parameters ◽  
Vibrational Assignments ◽  
Hartree Fock ◽  
Homo Lumo ◽  
Good Agreement

3-nitroanilinium hydrogen oxalate has been crystallized successfully by solvent evaporation method. Optimized molecular geometrical parameters and the vibrational assignments of 3NAOX has been calculated by using Hartree-Fock (HF) and density functional method (B3LYP) with 6-311++G (d, p) basis set. The computational analysis showed good agreement with the experimental data. The energy and various parameters were obtained by HOMO–LUMO plot. The apparent pharmaceutical/biological activity of the salt confirmed by lower band gap value obtain from the Frontier Molecular Orbital (FMO) analysis. Thermal properties of 3NAOX were analyzed by TGA/DTA. The grown crystals were involved in an antimicrobial activity against certain potentially threatening microbes which shows that grown crystal screened the bacteria.

Vibrational Analysis of Trimethylphenyl Ammonium Chloride

2009 ◽  
Vol 64 (1-2) ◽  
pp. 127-131
Author(s):  
Halil Gökce ◽  
Semiha Bahçeli
Keyword(s):  
Ammonium Chloride ◽  
Density Functional ◽  
Density Functional Method ◽  
Vibrational Analysis ◽  
Functional Method ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Hartree Fock ◽  
B3lyp Method ◽  
Ft Ir

An FT-IR spectrum of trimethylphenyl ammonium chloride (TMPAC) has been recorded in the region 4000 - 400 cm−1. The optimized geometry and vibrational spectrum TMPAC in the ground state have been calculated by using ab initio Hartree-Fock (HF) calculations and the density functional method B3LYP with the 6-31G (d) basis set. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were in very good agreement with the experimental data. The comparison of the observed and calculated results for the vibrational frequencies of TMPAC exhibited that the scaled B3LYP method is superior compared to the scaled HF method. Furthermore the calculated infrared and Raman intensities are also reported.

scholarly journals NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-16 ◽  
Author(s):  
N. Günay ◽  
H. Pir ◽  
D. Avcı ◽  
Y. Atalay
Keyword(s):  
Molecular Structure ◽  
Maleic Acid ◽  
Title Compound ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Basis Set ◽  
Charge Delocalization ◽  
Hartree Fock

We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31++G(d,p) basis set. We repeat NBO calculations with 6–31G(d,p) basis set so as to see the diffuse function impact on NBO analysis. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using NBO analysis. NBO analysis shows that there is a O–H⋯O and N–H⋯O hydrogen bond in the title compound, which is consistent with the conclusion obtained by the analysis of molecular structure. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Also, these results are supported by the NLO parameters. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with experimental ones.

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