Publication Date

8-6-2020

Department

Ames Laboratory; Chemistry; Physics and Astronomy

Campus Units

Ames Laboratory, Chemistry, Physics and Astronomy

OSTI ID+

1607928

Report Number

IS-J 10252

DOI

10.1088/1361-648X/aba316

Journal Title

Journal of Physics: Condensed Matter

Volume Number

32

Issue Number

44

First Page

445001

Abstract

Experimental studies indicate that 3D crystalline metal nanoclusters (NCs) intercalated under the surface of graphite have flat-topped equilibrated shapes. We characterize the shapes of these facetted NCs sandwiched between a blanketing graphene layer and the underlying graphite substrate. Specifically, we focus on the cases of fcc Cu and hcp Fe NCs. The analysis involves numerical minimization of the system energy for a specified NC volume and NC height, the latter corresponding to the separation between parallel top and bottom facets. Our numerical analysis quantifies how the distance of the side facet planes from center of the nanocluster varies linearly with a natural characteristic linear dimension of the nanocluster. Calculated shapes of fcc Cu and hcp Fe NCs are consistent with the hexagonal footprints observed in scanning tunneling microscopy studies.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Friday, August 06, 2021

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