Cluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data

Journal Article · Wed Jan 01 00:00:00 EST 2020 · Acta Crystallographica. Section A, Foundations and Advances (Online)

DOI:https://doi.org/10.1107/S2053273319013214· OSTI ID:1617951

Banerjee, Soham; Liu, Chia-Hao; Jensen, Kirsten M. Ø.; Juhás, Pavol; Lee, Jennifer D.; Tofanelli, Marcus; Ackerson, Christopher J.; Murray, Christopher B.; Billinge, Simon J. L.

A novel approach for finding and evaluating structural models of small metallic nanoparticles is presented. Rather than fitting a single model with many degrees of freedom, libraries of clusters from multiple structural motifs are built algorithmically and individually refined against experimental pair distribution functions. Each cluster fit is highly constrained. The approach, called cluster-mining, returns all candidate structure models that are consistent with the data as measured by a goodness of fit. It is highly automated, easy to use, and yields models that are more physically realistic and result in better agreement to the data than models based on cubic close-packed crystallographic cores, often reported in the literature for metallic nanoparticles.

• Research Organization: Brookhaven National Laboratory (BNL), Upton, NY (United States); Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI)
• Sponsoring Organization: National Science Foundation (NSF); USDOD; USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-06CH11357; SC0001004; SC0012704
• OSTI ID: 1617951
• Alternate ID(s): OSTI ID: 1761475; OSTI ID: 1766188; OSTI ID: 1690059; OSTI ID: 1595693
• Report Number(s): BNL--213582-2020-JAAM; PII: S2053273319013214
• Journal Information: Acta Crystallographica. Section A, Foundations and Advances (Online), Journal Name: Acta Crystallographica. Section A, Foundations and Advances (Online) Journal Issue: 1 Vol. 76; ISSN 2053-2733; ISSN ACSAD7
• Publisher: International Union of Crystallography
• Country of Publication: Denmark
• Language: English

Related Subjects

screening
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
clusters
data mining
nanoparticles
pair distribution functions
structural models