Quantum chemical study of adhesion at the SiC/Al interface

Using the intermediate neglect of differential overlap approximation, the total energies of a number of clusters modelled to represent the SiC/Al interface have been calculated as a function of distance separating the two surfaces of SiC and Al. The adhesive energy of the interface is calculated by minimizing the total energies corresponding to various crystallographic orientations of the SiC and Al surfaces. The results are used to provide semiquantitative understanding of the bonding mechanism and the effect of reconstruction at the SiC/Al interface.