Langmuir, Vol.18, No.15, 5657-5660, 2002
Molecular modeling of self-assembled alkynyl thin films: Elucidation of monolayer structure from small, calculated symmetry units
The organization of 1,9-decadiyne and p-diethynylbenzene monolayers on Si(100)/SiO2/SnO2 surfaces is determined with a unique and powerful molecular modeling approach, using rigid geometry scans and periodic geometry optimizations. Geometric arguments produce the monolayer packing space, and rapid optimizations give small, repeating symmetric unit cells that correctly represent. an infinite monolayer surface.