First-principles calculation for scanning-tunneling-microscopy images of Kr adsorbed on a monolayer graphite surface

We have applied first-principles total-energy electronic structure calculations in the local density approximation (LDA) to determine the optimal site for adsorbed Kr atom and its distance from monolayer graphite surface, and to calculate the scanning tunneling microscopy (STM) images of the Kr/graphite system. The results obtained are consistent with the observations. It is demonstrated that the hybridization of C 2p electronic states (pi-electronic states) and Kr 4p and/or 5s electronic states is the main origin of Fermi-level local density of state (LDOS), which makes Kr visible in the STM experiment.