Atomic structure of boron resolved using machine learning and global sampling.

ABSTRACT: Boron crystals, despite their simple composition, must rank top for complexity: even the atomic structure of the ground state of β-B remains uncertain after 60 years' study. This makes it difficult to understand the many exotic photoelectric properties of boron. The presence of self-doping atoms in the crystal interstitial sites forms an astronomical configurational space, making the determination of the real configuration virtually impossible using current techniques. Here, by combining machine learning with the latest stochastic surface walking (SSW) global optimization, we explore for the first time the potential energy surface of β-B, revealing 15 293 distinct configurations out of the 2 × 10⁵ minima visited, and reveal the key rules governing the filling of the interstitial

SUBMITTER: Huang SD 

PROVIDER: S-EPMC6289100 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature