Theoretical investigation of size and shape dependent melting temperature of transition metal clusters

Abstract

Recently, research on material properties has got lots of attention because of their promising technological applications. In this article, we report a theoretical investigation concerning the size and shape effect on the melting temperature of transition metal clusters. Within the thermo dynamical approach, we predict a structural melting temperature for spherical, regular tetrahedral, regular hexahedral and regular octahedral for the sizes around 0.2 nm, 0.5 nm, 1 nm, 1.5 nm and 2 nm respectively. The theoretical investigation of size and shape dependent melting temperature on transition metal clusters (Cr, W &Mo) using thermodynamic model, where the shape and size of clusters are considered by introducing a new parameter, i.e. the shape factor. Based on melting temperature estimations as a function of size and shape, we predict that certain transition metal clusters, such as small size, may be viable for nanoelectronics or nanophotonic devices or not, since the melting temperature is too close to, or in some cases even below, room temperature. The results are well consistent with theoretical and experimental values used in liquid drop model. According to the study, when the size of the cluster decrease the melting temperature of the cluster decrease. On the other hand, when the parameter (shape factor) increase the melting temperature of the cluster decrease or vice versa. In conclusion, both size and shape have big effect on the melting temperature determination of the clusters.