Edge- and vertex-originated differences between nanoparticles and nanovoids: A density functional theory study of face-centered-cubic Al

The differences between nanoparticles and nanovoids cannot be clearly distinguished energetically using conventional comparisons based on the surface energies of these species. For example, nanoparticles and nanovoids with the same volume and shape are considered energetically equivalent to the conventional Wulff construction, and so the difference in their morphology cannot be evaluated. This can be attributed to fact that using such approaches, the effects of excess defects, edges, and vertices in nanoparticles and nanovoids are typically ignored. In this study, we investigated the energetic differences between face-centered-cubic (FCC) nanoparticles of Al and nanovoids in bulk FCC Al structure with conventional truncated octahedral shapes by calculating the excess energies attributed to their edges, vertices, and sizes. This was achieved using density functional theory calculations and our previously reported method for evaluating the effects of edges and vertices. The morphological differences between the nanoparticles and nanovoids were also discussed based on the obtained results. • The energetic differences between nanoparticles and nanovoids were evaluated. • FCC Al nanoparticles and nanovoids in bulk FCC Al particles were examined. • The excess energies of the edges, vertices, and sizes were determined using DFT. • The morphological differences between the two species were discussed.