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

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 one with a typical adsorption energy, we were able to understand in detail the process of surface functionalization. We are able to justify why the functionalization of this silicon surface achieves only a coverage of ˜0.5ML (half monolayer) and why the completely covered surface should be thermodynamically impossible to obtain. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006

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