Cone algorithm

The cone algorithm identifies surface particles quickly and accurately for three-dimensional clusters composed of discrete particles. While a general computational geometry algorithm, it is especially useful for computational surface science and computational nano science. The cone algorithm was first described in a publication about nanogold in 2005. More detailed explanations and source code are available online. [1]

The cone algorithm works well with clusters in condensed phases, including solid and liquid phases. It can handle the situations when one configuration includes multiple clusters or when wholes exist inside clusters. It can also be applied to a cluster iteratively to identify multiple sub-surface layers.

References

• Yanting Wang, S. Teitel, and Christoph Dellago (2005), Melting of Icosahedral Gold Nanoclusters from Molecular Dynamics Simulations. Journal of Chemical Physics vol. 122, pp 214722–214738. (DOI:10.1063/1.1917756)