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 properties, 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 calculations to show that the proposed model is consistent with the experimental scanning tunnelling microscopy imaging of the surfaces.

Keywords: Density Functional Theory, Carburized tungsten, Nano-patterning templates, Atomic surface structure, Scanning tunneling microscopy