Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

2016 ◽  
Vol 4 (46) ◽  
pp. 10919-10934 ◽  
Author(s):  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Stability Boundary ◽  
Density Functional Theory Calculations ◽  
Boundary Crossing ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Better Than

Density functional theory calculations have been performed for alkali metal encapsulated X12Y12 nano-cages (X = B, Al and Y = N, P) to evaluate their stability, boundary crossing barriers and optical (linear and non-linear) properties.

Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 94228-94235 ◽  
Author(s):  
Maria Maria ◽  
Javed Iqbal ◽  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Alkali Metal ◽  
Aluminum Nitride ◽  
Density Functional ◽  
Theoretical Study ◽  
Dft Methods ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties

The effect of alkali metal (Li, Na, and K) doping in aluminum nitride (Al12N12) nanocages is studied through density functional theory (DFT) methods.

scholarly journals Density Functional Theory Investigation of the Doping Effects of Bromine and Fluorine on the Electronic and Optical Properties of Neutral and Ionic Perylene

2021 ◽  
pp. 1-13
Author(s):  
Auwal A. Abubakar ◽  
A. B. Suleiman ◽  
A. S. Gidado
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Chemical Hardness ◽  
Functional Theory ◽  
Bond Lengths ◽  
Hybrid Molecules ◽  
Non Linear ◽  
Linear Optical Properties

Perylene and its derivatives are some of the promising organic semiconductors. They have found vast applications in many areas such as photovoltaic systems, organic light-emitting diodes, and so on. The instability of organic molecules under ambient conditions is one factor deterring the commercialization of organic semiconductor devices. Currently, most of the investigation of Perylene and its derivatives concentrated on its diimide and bisimide derivatives. In this work, an investigation of the effects of doping Bromine and Fluorine on the electronic and non-linear optical properties was carried out based on Density Functional Theory (DFT) as implemented in the Gaussian 09 software package. We computed the Molecular geometries of the molecules, HOMO-LUMO energy gap, global chemical indices and non-linear optical properties using the same method. The bond lengths and angles of the mono-halogenated molecules at different charge states were found to be less than that of the isolated Perylene. 1-fluoroperylene was found to be the most stable amongst the studied molecule for having the least bond angles and bond lengths. In the calculation of the energy bandgap neutral 1-fluoroperylene was observed to have the highest energy gap 3.0414 eV and 3.0507 eV for 6-31++G(d,p) and 6-311++G(d,p) basis sets respectively. These results were found to agree with the existing literature. This reconfirmed 1-fluoroperylene as the most stable molecule. The computations of the ionic molecules reported small values of the energy gap. The molecule with the most chemical hardness was obtained to be the neutral 1-fluoroperylene with a chemical hardness of 1.5253eV. All the ionic molecules results were found to be more reactive than their neutral form for having lower values of chemical hardness. For NLO calculations, the results showed an increment in their values with the ionic hybrid molecules having the largest values.  In the case of first-order hyper-polarizability, 1-bromoperylene (neutral), 1-fluoroperylene (neutral), 1-bromoperylene (anionic), 1-fluoroperylene (anionic), 1-bromoperylene (cationic) and 1-fluoroperylene (cationic) were found to be 73.93%, 1.71%, 83.9%, 39.2%,38.7% and 41.7% larger than that of Urea respectively. These calculated results make these hybrid molecules suitable for a wide range of optoelectronic applications.

scholarly journals Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (37) ◽  
pp. 20748-20757 ◽  
Author(s):  
Sandip Haldar ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Comprehensive Study

Herein, we present a comprehensive study of H2 storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations..

scholarly journals Alkali metal adsorption on metal surfaces: new insights from new tools

2021 ◽  
Author(s):  
Arjun Raghavan ◽  
Louie Slocombe ◽  
Alexander Spreinat ◽  
David J. Ward ◽  
William Allison ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Spin Echo ◽  
Density Functional Theory Calculations ◽  
Adsorption Site ◽  
Metal Adsorption ◽  
Functional Theory

A combined study of density functional theory calculations and 3He spin echo spectroscopy, finds sodium to change adsorption site on Ru(0001), from hollow to top, as the coverage is reduced.

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