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Abstract
The structural and electronic properties of C n H 2n+2 /Al(110) interfaces (n = 5) have been studied by first-principles calculations using a plane-wave pseudopotential method coupled with an efficient electronic minimization scheme for large systems. We have examined the stability of vertical and parallel adsorption of a C 5 H 12 molecule on an Al(110) surface for various adsorption sites and initial interface distances. It has been found that image interactions between the C-H polar bonds and the metal surface with physorption characters dominate the interfacial interactions for both the vertical and parallel cases of the C 5 H 12 /Al interfaces. However, for the C 5 H 11 molecule with a dehydrogenated terminal C atom, we have observed the formation of a strong interfacial C-Al bond with both covalent and ionic characters.
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