C₆₀ on Si (100) is of interest both because of the fundamental science involved and due to a number of possible applications. This work has studied the adhesion of C₆₀ on the Si (100) surface with the aim of utilising this system for a quantum computer.

There are four possible sites for the C₆₀ on the Si (100) surface and this along with the seven possible orientations gives rise to 28 possible configurations. We have investigated all these configurations using an ab-initio method. The possible sites are illustrated below.

The ab-initio method used in these calculations is the PLATO code. This is a density-functional theory (DFT) code which uses a localised orbital basis set. The calculations illustrate that the most stable structure is when the C₆₀ sits in the trench and bonds to four surface Si atoms. This configuration is illustrated below.

Relevant Publications
The structure of C-60 and endohedral C-60 on the Si{100} surface, P.D. Godwin, S.D. Kenny, R. Smith and J. Belbruno. Surface Science 490 409-414 (2001).
The bonding sites and structure of C-60 on the Si(100) surface, P.D. Godwin, S.D. Kenny and R. Smith. Surface Science 529 237-246 (2003).