Structural stability of tungsten nanoparticles

Abstract

Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral configurations unequivocally shows that BCC is, energetically, the most stable structure when the number of atoms is greater than 40. A disordered structure is more stable for smaller sizes. This result conflicts with an earlier theoretical study on transition metal nanoparticles, based on a semi-empirical modeling of nanoparticles energetics [D. Tománek et al., Phys. Rev. B 28, 665 (1983)]. Examining this latter work in the light of our results suggests that an inappropriate description of cluster geometry is the source of the discrepancy. Finally, we improve the accuracy of the semi-empirical model proposed in this work, which will be useful to calculate nanoparticle energies for larger sizes.