A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters

RSC Advances ◽  
2014 ◽  
Vol 4 (100) ◽  
pp. 56571-56581 ◽  
Author(s):  
Debajyoti Bhattacharjee ◽  
Bhupesh Kr. Mishra ◽  
Ramesh Ch. Deka
Keyword(s):  
Binding Energy ◽  
Electronic Properties ◽  
Gold Clusters ◽  
Dft Study ◽  
Structure And Stability ◽  
Au Clusters ◽  
Doped Clusters ◽  
The Stability

The doping of two Mg atoms on Au-clusters has considerable effects on the structure and stability of gold clusters. The doped clusters enhance the stability of pure Au-clusters as observed from the binding energy plot.

scholarly journals Structure and stability of two dimensional phosphorene with O or NH functionalization

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48017-48021 ◽  
Author(s):  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Structure And Stability ◽  
Single Side ◽  
The Stability

We investigate the stability and electronic properties of oxy- (O) or imine- (NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations.

A Study on Structure and Electronic Properties of Single-Wall GaN Nanotubes

2011 ◽  
Vol 347-353 ◽  
pp. 3489-3492
Author(s):  
Li Bin Shi ◽  
Hong Kuan Yuan
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
Axis Orientation ◽  
Stability Structure ◽  
The Stability ◽  
Conductive Properties

Using the first principle method based on density functional theory (DFT), we have studied the stability, structure, and electronic properties in (2 2), (3, 3), (4 4), (5 5), (6 6) armchair and (4 0), (5 0), (6 0) zigzag GaN nanotubes (GaN-NTs). In addition, the radius of N, Ga atoms, buckling separations, band gap and binding energy of (3 3) and (4 0) GaN-NTs in c-axis strain are investigated. We also explore the modification of density of states due to the strain along c-axis orientation. It is found that the strain can change conductive properties of (3 3) and (4 0) GaN-NTs.

The stability and electronic properties of Si-doped ZnO nanosheet: a DFT study

2019 ◽  
Vol 6 (4) ◽  
pp. 045044 ◽  
Author(s):  
Haneen Ali Rashed ◽  
Nibras Mossa Umran
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Si Doped ◽  
Doped Zno ◽  
The Stability

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

Destabilizing the Structural Integrity of SARS-CoV2 Receptor Proteins by Curcumin Along with Hydroxychloroquine: An Insilco Approach for a Combination Therapy

2020 ◽  
Author(s):  
Akhileshwar Srivastava ◽  
Divya Singh
Keyword(s):  
Binding Energy ◽  
Combination Therapy ◽  
Receptor Binding ◽  
Structural Integrity ◽  
Binding Domain ◽  
Receptor Binding Domain ◽  
Receptor Proteins ◽  
Main Protease ◽  
The Stability ◽  
Therapeutic Activities

Presently, an emerging disease (COVID-19) has been spreading across the world due to coronavirus (SARS-CoV2). For treatment of SARS-CoV2 infection, currently hydroxychloroquine has been suggested by researchers, but it has not been found enough effective against this virus. The present study based on in silico approaches was designed to enhance the therapeutic activities of hydroxychloroquine by using curcumin as an adjunct drug against SARS-CoV2 receptor proteins: main-protease and S1 receptor binding domain (RBD). The webserver (ANCHOR) showed the higher protein stability for both receptors with disordered score (<0.5). The molecular docking analysis revealed that the binding energy (-24.58 kcal/mol) of hydroxychloroquine was higher than curcumin (-20.47 kcal/mol) for receptor main-protease, whereas binding energy of curcumin (<a>-38.84</a> kcal/mol) had greater than hydroxychloroquine<a> (-35.87</a> kcal/mol) in case of S1 receptor binding domain. Therefore, this study suggested that the curcumin could be used as combination therapy along with hydroxychloroquine for disrupting the stability of SARS-CoV2 receptor proteins

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties
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