QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface

@article{Santos2006QMQMSO,
  title={QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface},
  author={Hugo R. R. Santos and Gregori Ujaque and Maria Jo{\~a}o Ramos and Jos{\'e} A. N. F. Gomes},
  journal={Journal of computational chemistry},
  year={2006},
  volume={27 15},
  pages={1892-7}
}
In this work, we have tested 30 different adsorption situations in several coverage scenarios for the 1-amino-3-cyclopentene (ACP) molecule on the Si(100) surface. We have used a five-spot testing zone inserted in the high-level part of a quantum-mechanical/quantum-mechanical study performed in a big cluster. By defining several different scenarios, each… CONTINUE READING