The Ratio Law of the Structure Evolution and Stability for TinOm (n=3-18, m=1-2n) Clusters

Abstract Most theoretical investigations about titanium oxide clusters focus on (TiO 2 ) n . However, many Ti n O m clusters with m ≠ 2 n are produced experimentally. In this work, first-principles calculations are performed to probe the evolution of Ti n O m clusters. Our investigations show that for n =3-11, there exist one relatively stable specie; while for n =12-18, there are two relatively stable species: Ti-rich and O-rich species. HOMO-LOMO calculations show that the gap can be tuned by changing the size and configurations of Ti n O m clusters. Our investigation provides insights into the evolution of cluster-to-bulk process in titanium oxide.