Structural and electronic properties of phosphorus-doped titanium clusters: A DFT study

► TinP (n = 1-12) clusters were investigated by DFT calculations. ► The P-encapsulating Tin cage clusters are found in Ti10P, Ti11P, and Ti12P. ► Ti6P and Ti12P clusters have special stability. ► The total magnetic moments of TinP clusters exhibited odd-even staggering behavior. ► Density of states of cluster was discussed to explore origin of magnetic property.