We assess Gaussian process (GP) regression as a technique to model interatomic forces in
metal nanoclusters by analyzing the performance of 2-body, 3-body, and many-body kernel …

The thermodynamic behaviour of clusters and nanoscale structures is both a challenge to
the statistical basis of the theory, and of paramount importance to experiment. In this review …

The recent discovery of two-dimensional (2D) gallium, in the form of metallic gallenene, has
added to a long history of interest in the thermodynamic stability and structures of gallium …

First-principles Born–Oppenheimer molecular dynamics simulations of small gallium
clusters, including parallel tempering, probe the distinction between cluster and molecule in …

Using ab initio molecular dynamics, we show that a recently discovered form of 2D Ga—
gallenene—exhibits highly variable thickness dependent properties. Here, 2D Ga of four …

Atomically thin gallium layers have recently been experimentally produced via solid–melt
exfoliation, and show promise as robustly metallic 2D materials for electronic applications …

Heat capacities have been measured as a function of temperature for size-selected gallium
cluster cations with between 60 and 183 atoms. Almost all clusters studied show a single …

Melting in finite-sized materials differs in two ways from the solid–liquid phase transition in
bulk systems. First, there is an inherent scaling of the melting temperature below that of the …

We investigate the dependence upon the charge of the heat capacities of magic gold cluster
Au20 obtained from density functional-based tight binding theory within parallel tempering …

We consider the surface melting of metal nanowires by solving a phenomenological two-
parabola Landau model and by conducting molecular dynamics simulations of nickel and …