Small bimetallic clusters Agn-1M (M&nbsp;=&nbsp;Au, Co, Cu, Ni, Pd, Pt; n&nbsp;=&nbsp;3, 9, 15): Density functional theory and genetic algorithm

Zaman, Nusaiba; Roberts, Gabrielle; von der Heyde, Johnathan; Kara, Abdelkader

doi:10.1016/j.susc.2023.122290

Small bimetallic clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15): Density functional theory and genetic algorithm

Journal Article · Sat Apr 01 00:00:00 EDT 2023 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2023.122290· OSTI ID:2423089

Zaman, Nusaiba ^[1]; Roberts, Gabrielle ^[1]; von der Heyde, Johnathan ^[1]; ^[1]

Univ. of Central Florida, Orlando, FL (United States)

We investigated the effect of size and composition on the properties of bimetallic nanoclusters. The geometric structures, stabilities, and electronic properties of size-selected Ag_n-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15) bimetallic nanoclusters are systematically analyzed using spin-polarized density functional theory (DFT) within the generalized gradient approximation (GGA). We determine the most stable geometries for these clusters using a genetic algorithm (GA) in combination with DFT. Our results show that doping pure silver clusters with an M atom (transition metal), referred to as a “guest atom”, increases the stability as compared to pure Ag_n (n = 3, 9, 15) clusters. The results for various properties including formation energy per atom, electronic structure, magnetic moments, and vibrational density of states (VDOS) are evaluated as a function of both size and composition of the system. The adsorption of selected bimetallic clusters on hydroxylated alumina substrate shows weak binding and minor changes in geometric properties except for Ag₈Pt.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2423089

Alternate ID(s):: OSTI ID: 1999884

Journal Information:: Surface Science, Journal Name: Surface Science Journal Issue: C Vol. 733; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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