Antiferromagnetic Ground State of a C₆₀‐Covered Si(001) Surface

Abstract

Modeling magnetism: The antiferromagnetic ground state of the C(60)/Si(001)-c(4x4) surface is predicted by means of density functional theory calculations. Two adjacent dangling bonds (DBs) generated by the adsorption of C(60) are antiferromagnetically coupled with each other. This study demonstrates that magnetic Si surfaces can be prepared by engineering single Si DBs with unpaired electrons.