Structure of Chromium Atomic Chains

Abstract

The geometric and electronic structures of Cr chains are studied by the first-principles of density-functional method. The present calculation results show that chromium can form planar chains in linear, zigzag, dimer, and ladder form one-dimensional structures. The most stable geometry chain among the studied structures is the ladder-form chain with five nearest neighbors. The dimer structure is found to be more stable than the zigzag one. Further more, the relative structural stability, the electronic energy bands, the density of states is discussed based on the ab initio calculations.