Adsorption behavior and solvent effects of an adamantane-triazole derivative on metal clusters – DFT simulation studies

2022 ◽  
Vol 345 ◽  
pp. 118242
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary ◽  
Zakir Ullah ◽  
Hyung Wook Kwon
Keyword(s):  
Solvent Effects ◽  
Metal Clusters ◽  
Adsorption Behavior ◽  
Simulation Studies ◽  
Triazole Derivative ◽  
Dft Simulation

scholarly journals Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

2021 ◽  
Author(s):  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary
Keyword(s):  
Metal Clusters ◽  
Gold Cluster ◽  
Metal Cluster ◽  
Dft Method ◽  
Adamantane Derivative ◽  
Simulation Studies ◽  
Transition Metal Clusters ◽  
Gold Nanocluster ◽  
Dft Simulation ◽  
Drug Complex

Abstract Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.

Reactivity properties and adsorption behavior of a triazole derivative – DFT and MD simulation studies

2021 ◽  
pp. 117439
Author(s):  
Hanan A.Al-Ghulikah ◽  
Aamal A.Al-Mutairi ◽  
Hanan M.Hassan ◽  
Ali A. Emam ◽  
Y.Sheena Mary ◽  
...  
Keyword(s):  
Md Simulation ◽  
Adsorption Behavior ◽  
Simulation Studies ◽  
Triazole Derivative

Adsorption Behavior of Noble Metal Clusters and Their Alloys

2014 ◽  
Vol 11 (2) ◽  
pp. 511-520 ◽  
Author(s):  
Stanley Herrmann ◽  
Michail Stamatakis ◽  
Antonis N. Andriotis ◽  
Giannis Mpourmpakis
Keyword(s):  
Noble Metal ◽  
Metal Clusters ◽  
Adsorption Behavior

Synthesis, crystal structure, and vibrational and DFT simulation studies of benzylammonium dihydrogen phosphite

2018 ◽  
Vol 123 ◽  
pp. 150-156 ◽  
Author(s):  
Asma Ben Rached ◽  
Wassim Maalej ◽  
Philippe Guionneau ◽  
Nathalie Daro ◽  
Tahar Mhiri ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Simulation Studies ◽  
Dft Simulation

scholarly journals Argon Solvent Effects on Optical Properties of Silver Metal Clusters

2011 ◽  
Vol 115 (32) ◽  
pp. 8779-8782 ◽  
Author(s):  
W. Christen ◽  
P. Radcliffe ◽  
A. Przystawik ◽  
Th. Diederich ◽  
J. Tiggesbäumker
Keyword(s):  
Optical Properties ◽  
Solvent Effects ◽  
Metal Clusters ◽  
Silver Metal

Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n = 16)

2008 ◽  
Vol 21 (5) ◽  
pp. 445-450 ◽  
Author(s):  
Xi-hui Cheng ◽  
Ming-xing Jin ◽  
Zhan Hu ◽  
Fei-fei Hu ◽  
Da-jun Ding
Keyword(s):  
Metal Clusters ◽  
Adsorption Behavior

Adsorption and binding of capping molecules for highly luminescent CdSe nanocrystals – DFT simulation studies

Nanoscale ◽  
2010 ◽  
Vol 2 (12) ◽  
pp. 2679 ◽  
Author(s):  
Hung-Lung Chou ◽  
Chih-Hsiang Tseng ◽  
K. Chandrasekara Pillai ◽  
Bing-Joe Hwang ◽  
Liang-Yih Chen
Keyword(s):  
Cdse Nanocrystals ◽  
Simulation Studies ◽  
Dft Simulation
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