Unraveling the atomic structure of the R(15×12) reconstruction of carburized W(110) based on ab initio calculations

Abstract

Carburized W(110) surfaces exhibit a nm-scale rectangular periodicity on their surface, thus providing an excellent platform for the assembly of self-organized nanostructures, i.e., nano-patterning. Understanding their atomic structure and surface properties is essential for their further exploitation in this direction. Two types of such surface reconstructions have been observed, namely the R(15 × 3) and the R(15 × 12). Although the atomic structure of the R(15 × 3) surface has been recently discovered, the one of the R(15 × 12) remains unknown. In this work, we propose a new atomic structure model for the R(15 × 12) surface. We then employ density functional theory and machine learning based molecular dynamics calculations to show that the proposed model is consistent with the experimental scanning tunneling microscopy imaging of the surfaces.