Interaction of nucleobases with silicon doped and defective silicon doped graphene and optical properties

2016 ◽  
Vol 18 (1) ◽  
pp. 295-309 ◽  
Author(s):  
Sathish Kumar Mudedla ◽  
Kanagasabai Balamurugan ◽  
Manoharan Kamaraj ◽  
Venkatesan Subramanian
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Electronic Structure Methods ◽  
Doped Graphene ◽  
Silicon Doped

The interaction of nucleobases (NBs) with the surface of silicon doped graphene (SiGr) and defective silicon doped graphene (dSiGr) has been studied using electronic structure methods.

Electronic theoretical study on the influence of torsional deformation on the electronic structure and optical properties of BN-doped graphene

2018 ◽  
Vol 32 (16) ◽  
pp. 1850179
Author(s):  
Dazhi Fan ◽  
Guili Liu ◽  
Lin Wei
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Torsion Angle ◽  
Density Functional ◽  
Characteristic Peak ◽  
Torsional Deformation ◽  
Gap Opening ◽  
Doped Graphene ◽  
Medium Band

Based on the density functional theory, the effect of torsional deformation on the electronic structure and optical properties of boron nitride (BN)-doped graphene is studied by using the first-principles calculations. The band structure calculations show that the intrinsic graphene is a semi-metallic material with zero band gap and the torsional deformation has a large effect on its band gap, opening its band gap and turning it from the semi-metal to the medium band gap semiconductor. The doping of BN in graphene makes its band gap open and becomes a medium band gap semiconductor. When it is subjected to a torsional effect, it is found to have a weak influence on its band gap. In other words, the doping of BN makes the changes of the band gap of graphene no longer sensitive to torsional deformation. Optical properties show that the doping of BN leads to a significant decrease in the light absorption coefficient and reflectivity of the graphene at the characteristic peak and that of BN-doped graphene system is also weakened by torsional deformation at the characteristic peak. In the absorption spectrum, the absorption peaks of the doping system of the torsion angle of 2–20[Formula: see text] are redshifted compared with that of the BN-doped system (the torsion angle is 0[Formula: see text]). In the reflection spectrum, the two reflection peaks are all redshifted relative to that of the BN-doped system (the torsion angle is 0[Formula: see text]) and when the torsion angle exceeds 12[Formula: see text], the size relationship between the two peaks is interchanged. The results of this paper are of guiding significance for the study of graphene-based nanotube devices in terms of deformation.

scholarly journals Partition of optical properties into orbital contributions

2019 ◽  
Vol 21 (28) ◽  
pp. 15380-15391
Author(s):  
Sebastian P. Sitkiewicz ◽  
Mauricio Rodríguez-Mayorga ◽  
Josep M. Luis ◽  
Eduard Matito
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Response Property ◽  
Electronic Structure Methods

A new tool to analyze the response property through the partition of nonlinear optical properties in terms of orbital contributions (PNOC), valuable in the assessment of the electronic structure methods in the NLOPs computations, is presented.

Sulphur doping: a facile approach to tune the electronic structure and optical properties of graphene quantum dots

Nanoscale ◽  
2014 ◽  
Vol 6 (10) ◽  
pp. 5323-5328 ◽  
Author(s):  
Xueming Li ◽  
Shu Ping Lau ◽  
Libin Tang ◽  
Rongbin Ji ◽  
Peizhi Yang
Keyword(s):  
Quantum Dots ◽  
Optical Properties ◽  
Electronic Structure ◽  
Graphene Quantum Dots ◽  
Doped Graphene

Sulphur-doped graphene quantum dots emit a variety of colours.

Nonlinear Optical Properties of Polyphosphazenes

1990 ◽  
Vol 214 ◽  
Author(s):  
K.F. Ferris ◽  
S.M. Risser
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Inorganic Systems ◽  
Electronegativity Difference ◽  
Electronic Structure Methods

ABSTRACTTheoretical second hyperpolarizabilities for a series of iso-electronic conjugated inorganic systems, including polyphosphazenes, have been evaluated using electronic structure methods. The nonlinear optical properties of these molecules are controlled by the electronegativity difference along the backbone, which may be modulated by the electron donating/accepting properties of the ligands.

DFT study on the electronic structure and optical properties of N, Al, and N-Al doped graphene

2018 ◽  
Vol 459 ◽  
pp. 354-362 ◽  
Author(s):  
Xi Zhou ◽  
Cuihua Zhao ◽  
Guofei Wu ◽  
Jianhua Chen ◽  
Yuqiong Li
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Study ◽  
Doped Graphene

Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

2015 ◽  
Vol 17 (29) ◽  
pp. 18908-18912 ◽  
Author(s):  
Daniel Escudero ◽  
Walter Thiel ◽  
Benoît Champagne
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Electronic Structure Methods

We present an assessment of correlated electronic structure methods for the nonlinear optical properties of Ru(ii) dyes.

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

2019 ◽  
Author(s):  
Tatiana Woller ◽  
Ambar Banerjee ◽  
Nitai Sylvetsky ◽  
Xavier Deraet ◽  
Frank De Proft ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Basis Set ◽  
Dft Methods ◽  
Molecular Switching ◽  
Wide Range ◽  
Electronic Structure Methods ◽  
Explicitly Correlated ◽  
Relative Errors ◽  
The Stability ◽  
Basis Set Expansion

<p>Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. Taking into account its size and huge conformational flexibility, DFT remains the workhorse for modeling such extended macrocycles. Nevertheless, the stability of Hückel and Möbius conformers depends on a complex interplay of different factors, such as hydrogen bonding, p···p stacking, steric effects, ring strain and electron delocalization. As a consequence, the selection of an exchange-correlation functional for describing the energy profile of topological switches is very difficult. For these reasons, we have examined the performance of a variety of wavefunction methods and density functionals for describing the thermochemistry and kinetics of topology interconversions across a wide range of macrocycles. Especially for hexa- and heptaphyrins, the Möbius structures have a pronouncedly stronger degree of static correlation than the Hückel and figure-eight structures, and as a result the relative energies of singly-twisted structures are a challenging test for electronic structure methods. Comparison of limited orbital space full CI calculations with CCSD(T) calculations within the same active spaces shows that post-CCSD(T) correlation contributions to relative energies are very minor. At the same time, relative energies are weakly sensitive to further basis set expansion, as proven by the minor energy differences between MP2/cc-pVDZ and explicitly correlated MP2-F12/cc-pVDZ-F12 calculations. Hence, our CCSD(T) reference values are reasonably well-converged in both 1-particle and n-particle spaces. While conventional MP2 and MP3 yield very poor results, SCS-MP2 and particularly SOS-MP2 and SCS-MP3 agree to better than 1 kcal mol<sup>-1</sup> with the CCSD(T) relative energies. Regarding DFT methods, only M06-2X provides relative errors close to chemical accuracy with a RMSD of 1.2 kcal mol<sup>-1</sup>. While the original DSD-PBEP86 double hybrid performs fairly poorly for these extended p-systems, the errors drop down to 2 kcal mol<sup>-1</sup> for the revised revDSD-PBEP86-NL, again showing that same-spin MP2-like correlation has a detrimental impact on performance like the SOS-MP2 results. </p>

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

2020 ◽  
Author(s):  
Nayyereh hatefi ◽  
William Smith
Keyword(s):  
Heat Capacity ◽  
Electronic Structure ◽  
Co2 Capture ◽  
Carbon Capture ◽  
Ideal Gas ◽  
Thermochemical Properties ◽  
Temperature Range ◽  
Comparison Results ◽  
Electronic Structure Methods ◽  
Protonated Forms

<div>Ideal{gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, Cp) of 49 alkanolamines potentially suitable for CO2 capture applications and their carbamate and protonated forms were calculated using two high{order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular{based thermodynamic models of CO2 capture processes involving these species. The Cp data for each species over the temperature range 200 K{1500 K is presented as functions of temperature in the form of NASA seven-term polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal/mol and the B3LYP/aug-cc-pVTZ results are of nferior quality..</div>

scholarly journals Controlling the non-linear optical properties of MgO by tailoring the electronic structure

2020 ◽  
Vol 126 (3) ◽  
Author(s):  
Mukhtar Hussain ◽  
Hugo Pires ◽  
Willem Boutu ◽  
Dominik Franz ◽  
Rana Nicolas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical
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