Multidecker Stacking and Cluster Fusion of Silicon-Carbon Clusters

Abstract

It is shown by all‐electron ab initio density functional theory calculations that hydrogenated silicon‐carbon clusters of the type Si3C2H2 can form stable organometallic multidecker sandwiches in which transition metal centers are bridged by Si3C2H2 rings. These multidecker sandwiches are fully homologous and isolobal to well known similar carborane sandwiches, in full agreement with the Sin−2C2H2–C2Bn−2Hn isolobal analogy, known as “boron connection,” demonstrated recently by Zdetsis. Such organometallic species have very important and useful properties, suitable for chemical and technological applications. These multidecker sandwiches can be tuned to exhibit specific electronic and magnetic properties by modification of the bridging transition metal or the inter‐multidecker linking method. Due to the astounding similarity provided by the isolobal analogy it is expected that the production of these Sin−2C2H2 multidecker sandwiches would be possible with, if not the same then very similar to, methods currently being used for the production of the corresponding C2Bn−2Hn sandwiches.