Nanoparticle shapes by using Wulff constructions and first-principles calculations

• Georgios D. Barmparis,
• Zbigniew Lodziana,
• Nuria Lopez and
• Ioannis N. Remediakis

Beilstein J. Nanotechnol. 2015, 6, 361–368, doi:10.3762/bjnano.6.35

• -principles calculations, is a powerful tool for the analysis and prediction of the shapes of nanoparticles and tailor the properties of shape-inducing species. Keywords: density functional theory (DFT); hydrogen storage; multi-scale simulations; nanoparticles; surface energies; surfactants; Wulff

• shapes and habits found in mineral crystals. Near the end of the twentieth century, Wulff construction was re-discovered in materials science and was used to characterize shapes of nanoparticles. Today, multi-scale simulations that use Wulff constructions based on first-principles quantum-mechanical