Theoretical analysis of AgFen (n = 1–5) clusters: A DFT study. (2022)

• Record Type: Journal Article
• Authors: Das, Shayeri; Chakraborty, Tanmoy; Ranjan, Prabhat
• Is Part Of: Materials today. Volume 54:Part 3(2022)
• Page Start: 873
• Page End: 877
• Publication Date: 2022
• Subjects: Density functional theory -- AgFen -- Bimetallic cluster -- HOMO-LUMO -- Electrophilicity index; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2021.11.197
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: Study based on transition metal based clusters are of large interest because of its potential uses in photovoltaic, semiconductor fabrication and life sciences. In this work, Ag - doped Fe clusters AgFen (n = 1–5) is examined by using Density Functional Theory (DFT) method. Conceptual DFT based descriptors such as HOMO-LUMO energy gap, molecular hardness, softness, electronegativity, electrophilicity index and dipole moment are computed and discussed. The computed data confirms that HOMO-LUMO energy gap of AgFen clusters is varying between 0.198 eV and 1.281 eV. System AgFe3 displays peak value of energy gap i.e., 1.281 eV. It states that AgFe3 may be suitable candidate for applications in molecular electronics, spin electronic and photovoltaic devices. The calculated energy gap exhibits an odd–even swinging behaviour with number of Fe atoms, n. It specifies that system with odd Fe atoms display large value of energy gap than their immediate cluster with even Fe atoms. Our computed data reveals a nice correlation between energy gap of Ag - doped Fe clusters and DFT based descriptors.