| Abstract
| - The adsorption of chlorobenzene (ClPh) on the Si(111)-7 × 7 surface has been investigated with the B3LYPdensity functional method. All possible adsorption configurations of chlorobenzene have been investigated.Binding energies including zero-point vibrational energy correction of different adsorption configurationswere calculated at the B3LYP/6-31G(d,p) level of theory. It was found that mono-σ binding states are veryinstable. They will quickly transfer to the more stable di-σ binding states. Upon heating, the di-σ bondedchlorobenzene will desorb and then break its C−Cl bond to form a Si−Cl bond. Upon further heating, thedesorbed chlorobenzene will break the C−H bond to form a Si−H bond. All four types of bindings prefer theunfaulted half of the unit cell and the center-rest atom adsorption sites. The most stable di-σ binding state isa 2,5 binding configuration. The calculated binding energy for this configuration is 23.73 kcal mol-1, in goodagreement with the experimental desorption energy barrier of 23.30 kcal mol-1.
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