Computational Investigation on Cr-Doped ScCO MXene under Strain for Electronic Properties, Quantum Capacitance, and Photocatalytic Activity.

ScCO MXene has potential applications in energy storage and optoelectronics due to its superior structure and excellent properties. The electronic properties, quantum capacitance, and photocatalytic activity of Cr-doped ScCO under strain are studied by the density functional theory. Cr doping makes the system produce magnetism.

Regulating the electronic properties, quantum capacitance and photocatalytic activity of ScCO based on Y doping and strain.

The doping of transition metals can effectively modulate the electronic structures and enhance the photocatalytic activity of MXenes. The electronic and photocatalytic properties, as well as the quantum capacitance of ScCO-Y under biaxial strain, were studied by density functional theory. ScCO-Y is a direct semiconductor and keeps its semiconductor character under strain.

First-Principles Calculations of the Phonon, Elastic, and Thermoelectric Properties of a TiCO Monolayer.

The phonon, elastic, and thermoelectric properties of TiCO are investigated by first-principles calculations. The dynamic and mechanical stabilities of TiCO are confirmed. The TiCO monolayer exhibits strong acoustic-optical coupling with the lowest optical frequency of 122.

External Electric Field-Induced the Modulation of the Band Gap and Quantum Capacitance of F-Functionalized Two-Dimensional ScC.

The modulation of electronic properties and quantum capacitance of ScCF under a perpendicular external E-field was investigated using density functional calculations for the potential application of nanoelectronics and nanophotonics. ScCF has an indirect band gap of 0.959 eV without an E-field.

Pressure-Induced Modulation of Electronic and Optical Properties of Surface O-Functionalized TiC MXene.

Functionalized MXenes have gained increasing interest in the fields of thermoelectric materials, hydrogen storage, and so forth. In this work, pressure-induced band modulation and optical properties of the TiCO monolayer are investigated by using density functional theory with the hybrid (HSE06) functional. The calculation reveals that TiCO MXenes under pressure are stable because of the positive .

Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized TiC MXene.

Functionalized MXenes have wide applications in the fields of gas sensors, thermoelectric materials, and hydrogen storage. Strain-induced band engineering and the work function (WF) of TiCO MXene are investigated theoretically. The calculations reveal that TiCO MXenes are stable because of the negative , and all the strains considered are within the elastic limit.

Effect of vacancies on the structural and electronic properties of TiCO.

TiCO MXene is widely considered as a potential candidate material for sensors and optical devices. In this paper, first-principles calculations are performed to investigate the structural and electronic properties of pristine and vacancy defect TiCO monolayer. The results indicate that C-vacancy is energetically more favorable than Ti-vacancy and O-vacancy because of the smaller formation energy of C vacancy.

Theoretical investigation on vibrational spectra, first order hyperpolarizability and NBO analysis of 4-Phenylpyridinium hydrogen squarate.

The vibrational frequencies of 4-Phenylpyridinium hydrogen squarate (4PHS) in the ground state have been investigated by using B3LYP/6-311++G(d,p) level. The analysis of molecular structure, natural bond orbitals and frontier molecular orbitals was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program.

Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule.

The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program.

N-NO2 bond dissociation energies in acetonitrile: an assessment of contemporary computational methods.

The assessment of the N-NO2 bond dissociation energies (BDEs) was performed by various calculating methods (B3LYP, B3PW91, B3P86, B1LYP, BMK, MPWB1K, PBE0, CBS-4M and M06-2X) at 6-311+G(2d,p) basis set. Compared with the experimental BDEs, the results show that BMK and B3P86 methods reproduce the experimental values well. The mean absolute deviations from the experimental values obtained by BMK and B3P86 methods were 0.

Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine.

The thermal stability and pyrolysis mechanism of 1,2-bis(2,4,6-trinitrophenyl) hydrazine were investigated based on fully optimized molecular geometric structures. The results demonstrate the existence of intramolecular hydrogen bond interactions 1,2-bis(2,4,6-trinitrophenyl) hydrazine. The assigned infrared spectrum was also obtained; the results reveal four main characteristic regions in the calculated IR spectra of the title compound.