Multidecker Sandwiches of Silicon−Carbon Clusters

Abstract

It is shown by ab initio density functional theory calculations that hydrogenated silicon−carbon clusters, in particular of the form Si3C2H2, can generate stable organometallic multidecker sandwiches in which transition metal centers, such as Co and Fe, bridge Si3C2H2 rings. These multidecker sandwiches are fully homologous and isolobal to the well-known similar metalocarborane sandwiches. This is in full agreement with the isolobal analogy between Sin−2C2H2 clusters and the corresponding isovalent carboranes C2Bn−2Hn, n ≥ 3, known as the “boron connection”. The interplanar binding energy of these sandwiches between successive decks increases as the number of decks increases, suggesting that even larger multideckers will also be very stable. Such organometallic species could be proven very important for chemical and technological applications, which could be integrated with current semiconductor technologies. With this perspective it is furthermore illustrated that by modifying the bridging transition met...