Semiempirical CNDO Investigations of H,F and CI Chemisorbed on Si (111)
H、F、Cl/Si(111)化学吸附的半经验CNDO法研究

In our previous work,the semiempirical CNDO SCF molecular orbital method has beenapplied to clusters X_sX'_(12) modeling covalent semiconductors. X and X' stand for semiconductoratom and the corresponding fictitious one,respectively.The results obtained from CNDO/2calculations can be used to describe the properties of silicon,diamond and germanium,afterredetermining the bonding parameters and choosing the reasonable electronegativities of boun-dray atoms. We report the results of H, F and C1 chemisorbed on Si(111).All of these re-suits are obtained by use of the mentioned calculating scheme.Comparing with the resultsof other theoretical calculations,it is shown that our calculating scheme is also suitable forstudying chemisorptions on covalent semiconductor surfaces.