The present study reports the geometry, electronic structure and properties of neutral and anionic transition metal (TM = Ti, Zr and Hf)) doped germanium clusters containing 1 to 20 germanium atoms within the framework of ...

Ab initio electronic-structure calculations are performed using density functional theory (DFT) with polarized basis set (LanL2DZ and 6-311G++) within the spin polarized generalized gradient approximation for lithium ...

The assessed phase diagram of the Ti-C system in Fig. 1 is taken from [1998Oka]. Other recent assessments on this were done by [1996Jon] and [1996Sei]. The system consists of two terminal solids aTi and bTi and a ...

The present study reports the effect of oxygen addition on small size Nin (n = 1-6) clusters in different spin states within the framework of linear combination of atomic orbital (LCAO) density functional theory (DFT) under ...

Ab initio electronic-structure calculations were performed by using density functional theory with polarized basis set (LanL2DZ) within the spin polarized generalized gradient approximation for metal doped clusters where ...

The present study reports the geometry, electronic structure, growth behavior and stability of neutral and ionized nickel encapsulated germanium clusters containing 1–20 germanium atoms within the framework of a linear ...

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 ...

We report the effect of single Ti atom doping Mgn (n=2-8) clusters on hydrogenation kinetics using density functional theory (DFT). During growth process, variations of different energetic parameters, such as binding energy, ...

The present study reports insight into electronic structure and stability of EuGen (n = 1–20) nanoclusters under the framework of density functional theory within the generalized gradient approximation. To understand the ...