Structural, Magnetic and Optical Properties of PtAun (n = 1-9) Clusters Using Density Functional Theory

Authors Y. Benkrima1, A. Souigat1, M.E. Soudani2, A. Achouri2, Z. Korichi1, M.S.E. Bougoffa3

1 Ecole 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, Algeria

3Laboratory of Materials Technology, Department of Materials Science, University of Science and Technology Houari Boumediene, Bp 32 El Alia, Bab Ezzouar, 16111, Algeria

Issue Volume 14, Year 2022, Number 4
Dates Received 16 April 2022; revised manuscript received 10 August 2022; published online 25 August 2022
Citation Y. Benkrima, A. Souigat, M.E. Soudani, et al., J. Nano- Electron. Phys. 14 No 4, 04011 (2022)
PACS Number(s) 36.40.Cg, 36.40.Vz
Keywords Density functional theory (DFT), Doping (20) , Cluster (16) , Structural properties (9) , Magnetic properties (7) , Optical properties (22) .

In this paper, we present a systematic computational study based on the density functional theory (DFT), which aims to shed light on the potential effects of doping gold Au clusters with platinum Pt atom, and to find new structural, magnetic and optical properties that platinum-doped gold clusters PtAun (n = 1-9) will have, so that clusters with the lowest and most stable energy are selected from the rest of the isomers for each cluster size. Stable structures with lower energy reveal that they have three-dimensional structures starting with n = 6. The process of doping gold Aun clusters with platinum Pt atom does not lead to an improvement in their stability, but we find that all the properties, whether magnetic or optical, changed for Aun clusters after doping with platinum. All calculated properties were discussed and com-pared with similar previous studies, where the magnetic moment, absorption, reflectivity, optical conduc-tivity, refractive index, and damping coefficient showed impressive results as a function of the cluster size. All properties computed by the generalized gradient density approximation (GGA) were compared with the local density approximation (LDA). In general, the results showed that doping Aun clusters with platinum atom significantly changed their properties.

List of References