Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces.

• Main Authors: Karen Johnston, Risto M. Nieminen
• Other Authors: The Pennsylvania State University CiteSeerX Archives
• Format: Text
• Language: English
• Subjects: Carbonic acid
• Online Access: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.311.5226; http://arxiv.org/pdf/0704.2036v1.pdf

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2×1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge structure was found to be stable and the butterfly structure metastable. Both carbonic acid H2CO3 and propane C3H8 dissociate on contact with the surface. Passivation of the Si surface with H-atoms has a dramatic effect on the surface properties. The passivated surface is very inert and the binding energy of all the molecules is very weak. PACS numbers: The adsorption of organic molecules on semi-conductor surfaces is of increasing importance to industry due to interest in the development of organic optoelectronic devices, micro/molecular-scale electronics and biofunctionality [1, 2, 3]. An additional motivation for studying these systems is to understand the nature of adhesion between plastics and metal or ceramic surfaces. Many of these materials do not adhere well and the main focus of