We present an ab initio energetical and structural study of the configurational stability of the biphenyl molecule adsorbed on the Si͑001͒ surface. A number of models in biphenyl tight-bridge, butterfly, twisted, and tilted configurations are considered. For an undissociated biphenyl adsorption, the tight-bridge configuration is found to be the most stable one, slightly favored over the butterfly configuration. The effect on the stability of various parameters is investigated. The position with respect to the…
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