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• The ratio law of structure evolution of Ti n O m is proposed. • Energy gap can be tuned by changing the size and configurations of Ti n O m clusters. • Provides insights into the evolution of cluster-to-bulk process in titanium oxide. 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. [ABSTRACT FROM AUTHOR]