Last modified: 2018-07-22
Abstract
In this work we give a small view on the structural, electronic and magnetic properties of pure germanium clusters as well as effect of substituting one germanium atom by the paladium's one. Employing density functional theory[1] implemented in SIESTA code we focus on the relation between the binding energy and the size of the clusters. We find that the binding energy increases by increasing the clusters size which means that the system continues to gain energy during the growth process. For fixed cluster size, the binding energy decreases by substituting one germanium atom by the paladium's one. Looking now to the electronic properties, we find that the HOMO-LUMO gap basically decreases by increasing the size of the clusters. For a given cluster the substituting of one germanium atom by the paladium's one leads to decrease the HOMO-LUMO gap. Analysing the ionisation energy and the electronic affinity of different clusters, we show that they decrease and increase, respectively, by increasing the clusters size. The latter parameters allow to evaluate the chemical hardness of different clusters which shows that the size the biggest clusters are chemically less stable. In addition, the inclusion of silver atom leads to reduce this stability.