scholarly journals Electronic And Nonlinear Optical Features of Inorganic Ga12N12 Nanocage Decorated With Alkali Metals (Li, Na and K)

2021 ◽  
Author(s):  
Azadeh Jamshidi ◽  
Zeinab Biglari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Metals ◽  
Nonlinear Optical ◽  
Interaction Energies ◽  
First Hyperpolarizability ◽  
Negative Interaction ◽  
Functional Theory ◽  
Nlo Properties ◽  
Homo Lumo

Abstract The effect of alkali metals (Li, Na and K) interaction on the nonlinear optical response (NLO) of Ga12N12 nanocage has been performed using density functional theory (DFT) calculations. The results show that the exo-M@Ga12N12 structures are energetically favorable with negative interaction energies in the range of ‒1.50 to ‒2.28 eV. The electronic properties of decorated structures are strongly sensitive to interaction with the alkali metals. The HOMO-LUMO gap of Ga12N12 is reduced by about 70% due to the decoration with alkali metals. It is obtained that the adsorption of alkali metals over the tetragonal ring of Ga12N12 nanocage remarkably enhances the first hyperpolarizability up to 6.5×104 au. The results display that decorating Ga12N12 nanocage with alkali metals can be introduced it as a novel inorganic nanomaterial with significant NLO properties.

Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach

2018 ◽  
Vol 73 (11) ◽  
pp. 1037-1045 ◽  
Author(s):  
Aijaz Rasool Chaudhry ◽  
Shabbir Muhammad ◽  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Bakhtiar Ul Haq ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Molecular Orbitals ◽  
Basis Set ◽  
Theory Approach ◽  
Dft Methods ◽  
Functional Theory ◽  
Nlo Properties ◽  
Derivatives Of

AbstractUsing density functional theory (DFT) methods, we shed light on the structural, optical, electronic, and nonlinear optical (NLO) properties of three derivatives of 9,12-diiodo-1,2-dicarba-closo-dodecaborane(12) (C2H10B10I2). The DFT and time-dependent DFT methods are considered very precise and practical to optimize the ground and excited state geometries, respectively. A vibrant intramolecular charge transfer from highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs) was observed in all compounds. The geometrical parameters of the experimental crystal structure, i.e. bond lengths/angles, have been successfully reproduced. The HOMO and LUMO energies, as well as their energy gaps (Eg), were also calculated and compared with each other for all derivatives. The effect of attached groups on electronic, optical, and NLO properties along with detailed structure-property relationship was discussed. For NLO response, the CAM-B3LYP functional along with relatively larger basis set 6-31+G** (for hydrogen, carbon, boron, and oxygen atoms) and LANL2DZ (for iodine atoms) have been used to optimize the compounds at ground states. The calculation of second-order NLO polarizabilities (βtot) shows that compounds 2 and 3 possess the βtot amplitudes of 3029 and 4069 a.u., respectively, with CAM-B3LYP method that are reasonably larger than similar prototype molecules. Owing to their unique V-shapes, the nonlinear anisotropy values are found to be 0.63, 0.34, and 0.44 for compounds 1–3, respectively, which show the significant two-dimensional character of these compounds. Thus, the NLO amplitudes as well as the nonlinear anisotropies indicate that the above-entitled compounds are good contenders for optical and NLO applications.

Molecular structure, spectroscopic (IR, Raman, Ultra Violet-Visible) and nonlinear optical investigation on DCBLPZ: A novel semiorganic NLO material

2015 ◽  
Vol 14 (08) ◽  
pp. 1550061 ◽  
Author(s):  
Mohammed Shkir ◽  
V. K. Jain ◽  
S. AlFaify ◽  
M. M. Abutalib ◽  
I. S. Yahiya ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Intramolecular Charge Transfer ◽  
Ultra Violet ◽  
First Hyperpolarizability ◽  
Functional Theory ◽  
Good Agreement

Dichlorobis(L-proline) zinc(II) (DCBLPZ) is an excellent nonlinear optical (NLO) material because of its ability to exhibit high second harmonic generation and having significant optical transparency. In this work, electro-optical properties of the titled material has been thoroughly investigated by Hartree–Fock (HF) and Density functional theory using different basis sets in C1 symmetry. The calculated geometrical parametres and vibrational frequencies were found to be in good agreement with reported experimental results. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) studies were carried out to understand the intramolecular charge transfer within the molecule. Total dipole moment ([Formula: see text]), polarizability ([Formula: see text]), anisotropy of polarizability ([Formula: see text] and first hyperpolarizability ([Formula: see text]) values were calculated. The static first hyperpolarizability value is found to be six times higher than urea. Ultra violet-visible spectrum of DCBLPZ molecule was calculated by time-dependent density functional theory (TD-DFT) in gas phase using different functionals. The calculated value of absorption wavelength was found at 234[Formula: see text]nm using TD-B3LYP/[Formula: see text]* level of theory and was in good agreement with experimental value (230[Formula: see text]nm) than other applied methods. Our results give us flexibilty to predict about possible intramolecular charge transfer from both the chlorine atoms toward both the proline units through zinc atom in the studied metallic complex. The other important parametres such as frontier molecular orbital’s (FMO), global reactivity descriptors and molecular electrostatic potential have also been calculated and discussed.

THE INVESTIGATION ON ELECTRONIC STRUCTURE AND SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF II–VI SEMICONDUCTOR CLUSTERS BY TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

2007 ◽  
Vol 06 (03) ◽  
pp. 585-594 ◽  
Author(s):  
YONGQING QIU ◽  
XIAOHONG WANG ◽  
YICHUN LIU ◽  
GUOCHUN YANG ◽  
HUI CHEN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Time Dependent ◽  
Basis Sets ◽  
Functional Theory ◽  
Nlo Properties ◽  
Semiconductor Clusters ◽  
Dependent Density

Time-dependent density functional theory (TD-DFT) formalism is employed to calculate the electronic spectra of A 3 B 3 II–VI semiconductor clusters based on the geometrical structures optimized at DFT-B3LYP level. Moreover, their second-order nonlinear optical (NLO) properties are performed by TD-B3LYP combined with sum-over-states (SOS) formula. The calculation results indicate that it is necessary to consider the effective core potential and electron correlation effects when the basis sets are chosen for the heavy atoms. In addition, the results show that the transition energies and HOMO–LUMO gaps of the A 3 B 3 II–VI semiconductor clusters decrease, while the second-order nonlinear optical responses increase with the increasing of VI-group ionic radius. As a result, the SOS formula is valuable to calculate the βμ in the summation of 120 states. Meanwhile, charge transfers from the π bonding to π anti-bonding orbitals between II and VI group atoms significantly contribute to the second-order NLO properties.

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

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