Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters

• The global minimum of the Mg n and LiMg n clusters are systematically searched by using efficient CALYPSO code with subsequent DFT at B3PW91 level. • The most stable isomers are confirmed from LiMg 2 to LiMg 11 . • Structural evolution and electronic properties of the LiMg n ( n = 1–12) clusters can be elucidated. • The LiMg 9 cluster with high C 4 v symmetry has robust stability. Geometric structures and electronic properties of Lithium doped...