Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

Wang, Jason; Rozycki, Matthew Toledo; Tong, Xiao; White, Michael G.

doi:10.1021/acs.langmuir.3c01220

Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

Journal Article · Mon Sep 11 00:00:00 EDT 2023 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.3c01220· OSTI ID:2005143

Wang, Jason ^[1]; Rozycki, Matthew Toledo ^[2]; Tong, Xiao ^[3]; ^[4]

Stony Book University, NY (United States)
Stony Book University, NY (United States); Yale University, New Haven, CT (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Stony Book University, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Kinetic Monte Carlo (kMC) simulations along with density functional theory (DFT) calculations were used to investigate the aggregation of size-selected Nb₃O_y (y = 5, 6, 7) clusters deposited onto the Au(111) surface. Recent STM experiments showed that the cluster binding sites and sizes of the cluster assemblies on the Nb₃O_y/Au(111) surfaces strongly depend on the stoichiometry of the clusters, i.e., the oxygen-to-niobium ratio. To better understand the origins of these differences, kMC simulations of the nucleation and growth of cluster assemblies were performed using energy barriers for diffusion and intercluster interactions estimated from DFT calculations of cluster binding and dimerization energies, respectively. Comparisons of the kMC simulations with STM images of the as-deposited Nb₃O_y/Au(111) surfaces at RT and after high temperature annealing were used to further optimize the energetics and gauge the importance of nearest neighbor interactions. The kMC simulations demonstrate that the assembly of Nb₃O_y clusters on Au(111) are largely controlled by the magnitude of the barriers for diffusion and interparticle-bond formation, while changes at higher temperatures are sensitive to the binding energies between nearest neighbors. Simulations for the Nb₃O₅ and Nb₃O₆ clusters, which exhibit smaller cluster assembly sizes in STM, required larger diffusion barriers as well as different barriers for interparticle binding, which reflected differences in DFT calculated dimerization energies. Furthermore, the results demonstrate the effectiveness of combined DFT and kMC calculations for understanding how the stoichiometry affects the aggregation of small oxide clusters on a metal surface.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704

OSTI ID:: 2005143

Report Number(s):: BNL--224822-2023-JAAM

Journal Information:: Langmuir, Journal Name: Langmuir Journal Issue: 38 Vol. 39; ISSN 0743-7463

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

36 MATERIALS SCIENCE
Au(111)
STM
binding energy
cluster chemistry
diffusion
fractal
kMC
metal clusters
size-selected clusters

Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

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