Molecular Modeling of Self-Assembled Alkynyl Thin Films: Elucidation of Monolayer Structure from Small, Calculated Symmetry Units

Autor:	Michael A. Whitehead, and Ashok K. Kakkar, Adam J. Dickie
Rok vydání:	2002
Předmět:	Surface (mathematics) Materials science Molecular model Structure (category theory) Surfaces and Interfaces Condensed Matter Physics Space (mathematics) Symmetry (physics) Self assembled Crystallography Chemical physics Monolayer Electrochemistry General Materials Science Thin film Spectroscopy
Zdroj:	Langmuir. 18:5657-5660
ISSN:	1520-5827 0743-7463
DOI:	10.1021/la0258392
Popis:	The organization of 1,9-decadiyne and p-diethynylbenzene monolayers on Si(100)/SiO 2 /SnO 2 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8b1864f3186307e94fe25fbac3242013 https://doi.org/10.1021/la0258392 Zobrazit plný text záznamu