Correlation calculations for the reconstruction of the Si (100) surface

Abstract

Ab initio multi-reference configuration interaction calculations are performed for the Si(100) surface using a cluster approach. The convergence with respect to the cluster size is checked and the final results are taken from a $Si_{32} H_{28}$ cluster which models two dimers and six bulk layers. We find for the ideal as well as for the p($1\times 2$) reconstruction a singlet ground state consisting of several configurations. The energy gain due to forming the symmetric dimer in the p($1\times 2$) structure is 1.75 eV, the bond length of the dimer is 2.35 \AA which is very close to the bulk value. In contradiction to the LDA results and in agreement with previous correlation calculations we do not find an asymmetric p($1\times 2$) structure.