We report an ab initio all electron molecular-orbital electronic-structure calculation by using density functional theory (DFT) and with polarized basis set (LanL2DZ) within the spin polarized generalized gradient approximation ...

The present study reports the investigation of the electronic structure and stability of TiMgn (n = 1–12) nanoclusters in the framework of the linear combination of atomic orbital density functional theory (DFT) together ...

This report presents the study of ab initio electronic structure and properties of pure and transition metal (TM = Ti, Zr and Hf)-doped silicon clusters, TM@Si(n), by using density functional theory with a polarised basis ...