Author(s):
Yamina Benkrima, Abdelkader Souigat, Mohammed Elbar Soudani, Mohammed Seyf Eddine Bougoffa, Zineb Korichi, Omar Bentouila
Email(s):
benkrimayamina1@gmail.com
DOI:
10.52711/0974-4150.2022.00056 
Address:
Yamina Benkrima1*, Abdelkader Souigat1, Mohammed Elbar Soudani2, Mohammed Seyf Eddine Bougoffa3, Zineb Korichi1, Omar Bentouila4
1Ecole normale supérieure de Ouargla, 30000 Ouargla, Algeria.
2Laboratoire de Développement des Energies Nouvelles et Renouvelables dans les Zones Arides et Sahariennes, Faculté des Mathématiques et des Sciences de la Matière, Université Kasdi Merbah Ouargla, Ouargla 30000.
3laboratory of Materials Technology, Department of Materials Science, University of Science and Technology Houari Boumediene, Bp 32 El Alia, Bab Ezzouar, 16111, Algeria.
4Department of Matter Sciences, Lenreza Laboratory, Optoelectronics Team, Faculty of Mathematics and Matter Sciences, Kasdi Merbah Ouargla University, Ouargla 30000, Algeria.
*Corresponding Author
Published In:
Volume - 15,
Issue - 5,
Year - 2022
ABSTRACT:
In this work, we present a systematic theoretical study based on the density function theory (DFT), Through which we aim to shed light on the potential effects of dopped gold Au clusters with a platinum Pt atom, and the search for the new structural, chemical properties that gold clusters will have thanks to this doping, Where the study is limited to the selection of clusters with the lowest energy among the other isomers for each cluster size. The resulting stable structures with lower energy reveal three dimensional structures starting at n = 6, Doping Aun clusters with platinum Pt atom leads to improvement in all properties calculated for these clusters. The chemical and electronic properties have been studied and discussed, for example Vertical electronic affinity, adiabatic electronic affinity, enthalpy and chemical hardness as a function of cluster size. All properties were calculated using generalized gradient density approximation (GGA) and locus density approximation (LDA) and compared them with each other. Where it turns out that the results obtained are close to previous theoretical and experimental studies somewhat similar to them. This type of study is presented for the first time using the density function theory.
Cite this article:
Yamina Benkrima, Abdelkader Souigat, Mohammed Elbar Soudani, Mohammed Seyf Eddine Bougoffa, Zineb Korichi, Omar Bentouila. Chemical properties of Bimetallic (Au+Pt) using Density Functional Theory. Asian Journal of Research in Chemistry. 2022; 15(5):314-8. doi: 10.52711/0974-4150.2022.00056
Cite(Electronic):
Yamina Benkrima, Abdelkader Souigat, Mohammed Elbar Soudani, Mohammed Seyf Eddine Bougoffa, Zineb Korichi, Omar Bentouila. Chemical properties of Bimetallic (Au+Pt) using Density Functional Theory. Asian Journal of Research in Chemistry. 2022; 15(5):314-8. doi: 10.52711/0974-4150.2022.00056 Available on: https://www.ajrconline.org/AbstractView.aspx?PID=2022-15-5-2
REFERENCES:
1. Wenqiang Ma, Fuyi Chen, Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters, J Mol Model. 2013;19(10):4555-60. doi: 10.1007/s00894-013-1961-2
2. Michael Martins and Wilfried Wurth, Magnetic properties of supported metal atoms and clusters, Condensed Matter, 2016; Phys. Condens. Matter 28: 503002. doi.org/10.1088/0953-8984/28/50/503002
3. Hongfei Li, Huiyan Zhao, Zun Xie, Chenggang Li, Chunyuan bai, Stability and catalytic activity of Au30M12 (M = Au, Ag, Cu, Pt) icosahedral clusters, Chemical Physics Letters. 2021; 763(16):138186. doi.org/10.1016/j.cplett.2020.138186
4. Yimin Li, Jack Hung-Chang Liu, Cole A. Witham, A Pt-Cluster-Based Heterogeneous Catalyst for Homogeneous Catalytic Reactions: X-ray Absorption Spectroscopy and Reaction Kinetic Studies of Their Activity and Stability against Leaching, J. Am. Chem. Soc. 2011; 133(34):13527-13533.doi.org/10.1021/ja204191t
5. Mahtout S, Tariket Y, Electronic and magnetic properties of Cr- Gen (15 ≤ n ≤ 29) clusters: a DFT study. Chem Phys. 2016; 472:270-277. doi.org/10.1016/j.chemphys.2016.03.011
6. Xue-Qing Gong, Annabella Selloni, Olga Dulub, Peter Jacobson, Ulrike Diebold, Small Au and Pt Clusters at the Anatase TiO2(101) Surface: Behavior at Terraces, Steps, and Surface Oxygen Vacancies, J. Am. Chem. Soc. 2008; 130(1): 370-381, doi.org/10.1021/ja0773148
7. Giulia Rossi and Riccardo Ferrando, Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems, J. Chem. Phys. 2005;122(19):194309. doi.org/10.1063/1.1898224
8. Madhusudhanan J and Sathishkumar K, Gold Nanoparticle for Protein Delivery, Research J. Engineering and Tech. 2013; 4(4):260-263. doi: ijersonline.org/AbstractView.aspx?PID=2013-4-4-27
9. Chitneni Vyshuk Rao, Manimaran V, Damodharan N, Review on Methods, Applications and Role of gold nano particles in Cancer Therapy, Research J. Pharm. and Tech. 2020; 13(8):3963-3968. doi.org/ 10.5958/0974-360X.2020.00701.5
10. Anbarasu Sivaraj, Vanaja Kumar, Revathy Kalyanasundaram, Govindaraju Kasivelu, Biogenic production of Gold nanoparticles using Lactic acid bacteria and their Anti-mycobacterial activity Research J. Pharm. and Tech 2020; 13(9):4391-4394. doi: 10.5958/0974-360X.2020.00776.3
11. Karunakaran Sulochana Meena, Thyagarajan Venkataraman, Singaravel Ganesan, Prakasa Rao Aruna, Gold–Nanoparticles A Novel Nano-Photosensitizer for Photodynamic Therapy, Asian J. Research Chem. 2011; 4(1):58-63.doi not Available
12. Ketan B. Patil, Narendra B. Patil, Sushmita V. Patil, Vaishnavi K. Patil, Pratik C. Shirsath, Metal based Nanomaterial’s (Silver and Gold): Synthesis and Biomedical application, Asian J. Pharm. Tech. 2020; 10(2):97-106. doi: 10.5958/2231-5713.2020.00018.5
13. Sivasankari G, Boobalan S, Deepa D, Dopamine sensor by Gold Nanoparticles Absorbed Redox behaving metal Complex, Asian J. Pharm. Tech. 2018; 8 (2):83-87. doi: 10.5958/2231-5713.2018.00013.2
14. Yadav OP, Garg VK, Yadav YK, Daoutsali Eleni, Study on Catalytic Oxidation of Carbonmonoxide over Nano-Size Platinum + Alumina Composite, Asian J. Research Chem. 2011;4(6):1005-1008.doi. ajrconline.org/AbstractView.aspx?PID=2011-4-6-35
15. Dushyant Gangwar, Rajdeep Malik, Jasvinder Kaur, Electrochemical Behaviour of 4-Aminoantipyrine at a Platinum Electrode: Kinetic Study, Research Journal of Pharmacy and Technology. 2022; 15(2):551-4. doi: 10.52711/0974-360X.2022.00089
16. Saudagar RB, Kanchan T. Mandlik, A Review on Gold Nanoparticles, Asian J. Pharm. Res. 2016; 6(1):45-48.doi: 10.5958/2231-5691.2016.00008.3
17. Gabriel UG, Reber AC, Khanna SN, Electronic subshell splitting controls the atomic structure of charged and neutral silver clusters. New. J. Chem. 2013;37(12):3928. doi.10.1039/C3NJ01075A.
18. Soler JM, Artacho E, Gale JD, Garcıa A, Junquera J, Ordejon P,. Sanchez-Portal D, J. Phys. Condens. Matter. 2002;14 :2745. doi.org/10.1088/0953-8984/14/11/302
19. Troullier N, Martins JL, Efficient pseudopotentials for plane-wave calculations., Phys Rev B Condens Matter; 1991; 43(11):8861-8869. doi: 10.1103/physrevb.43.8861.
20. Chang Q. Sun, Wang Y, Tay BK, Li S, Huang H, and Zhang Y.B, Correlation between the melting point of a nanosolid and the cohesive energy of a surface atom, 2002, J. Phys. Chem. B 2002, 106(41): 10701-10705.doi.org/10.1021/jp025868l
21. Ceperley DM and. Alder BJ, Ground State of the Electron Gas by a Stochastic Method, Phys. Rev. Lett. 1980; 45(566), doi.org/10.1103/PhysRevLett.45.566.
22. Peng Shao, Xiao Yu Kunag and YaRu Zhao,Structral, electronic and magentic of gold cluster doped with calcium AunCa(n=1-8), Molecular Physics. 2011;109(2):315-323. 10.1080/00268976.2010.521778
23. Nijamudheen A, Ayan Datta, Effects of Charging on the Structural and Electronic Properties of Aun Nanoclusters (n = 2-20), cluster chemistry (2011). International Conference on Nanoscience, Technology and Societal Implications.
24. Yu X, Zhang X, Wang S and Feng G, Adsorption of Aun (n = 1–4) clusters on Fe3O4(001) B-termination, RSC. Adv. 2015; 5(56) 45446-45453.doi. not Available