Binding and structure of acetonitrile on Si(111)-7 * 7

The investigation on the covalent binding and structure of acetonitrile on Si(111)-7 * 7 is done to provide information on the interaction of pi-electrons of the C triple bond N group with the dangling bonds of Si(111)-7 * 7. The density functional theory (DFT) calculation results and all the experimental evidence revealed that functional organic monolayer of acetonitrile on Si(111)-7 * 7 are formed through a di-sigma binding mechanism involving the coupling of one pi(sub CN) bond with an adatom-rest atom pair at the interface.