Topology-Directed Silicide Formation: An Explanation for the Growth of C49-TiSi2 on the Si(100) Surface

This repository contains the library of structures generated and used for our study "Topology-Directed Silicide Formation: An Explanation for the Growth of C49-TiSi2 on the Si(100) Surface" published in Nanoscale Advances (DOI: https://doi.org/10.1039/D6NA00467A). All structures are given as ASE data bases including the coordinates, the absolute energies, and the lattice constants. The repository contains 1x_Ti_at_Si100.db the single Ti adsorbates on the Si(100) surface, 2x_Ti_at_Si100.db the Ti adsorbate pairs on the Si(100) surface, Nx_Ti_at_Si100.db the Ti adsorbates with coverage up to two monolayers on the Si(100) surface, pristine_Si100.db the benchmark of the pristine Si(100) surface with multiple surface reconstructions.