2024/04/05 by Laurent Pizzagalli, Pizzagalli, Laurent, S. Brochard +5 · 1 citation
Earth and Planetary Sciences · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.2404.04161
openalex publication_date 2024/04/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 the energetically 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 erroneous description of clusters 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.