**Relative edge energy in the stability of transition metal nanoclusters
of different motifs**

XJ Zhao and XL Xue and ZX Guo and SF Li, NANOSCALE, 8, 12834-12842 (2016).

DOI: 10.1039/c6nr00486e

When a structure is reduced to a nanometer scale, the proportion of the
lowly-coordinated edge atoms increases significantly, which can play a
crucial role in determining both their geometric and electronic
properties, as demonstrated by the recently established generalized
Wulff construction principle **S. F. Li, et al., Phys. Rev. Lett., 2013,
111, 115501**. Consequently, it is of great interest to clarify
quantitatively the role of the edge atoms that dominate the motifs of
these nanostructures. In principle, establishing an effective method
valid for determining the absolute value of the surface energy and
particularly the edge energy for a given nanostructure is expected to
resolve such a problem. However, hitherto, it is difficult to obtain the
absolute edge energy of transition metal clusters, particularly when
their sizes approach the nanometer regime. In this paper, taking Ru
nanoclusters as a prototypical example, our first-principles
calculations introduce the concept of relative edge energy (REE),
reflecting the net edge atom effect over the surface (facet) atom
effect, which is fairly powerful to quasi-quantitatively estimate the
critical size at which the crossover occurs between different
configurations of a given motif, such as from an icosahedron to an fcc
nanocrystal. By contrast, the bulk effect should be re-considered to
rationalize the power of the REE in predicting the relative stability of
larger nanostructures between different motifs, such as fcc-like and
hcp-like nanocrystals.

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