Dramatic bond strength alterations induced on a ?rough? surface by small superficial metallic islands. I. Effect of island size and shape

Autor:	John P. Lowe, Christian Minot, Lionel Salem
Rok vydání:	1990
Předmět:	Bond strength Chemistry Mineralogy General Chemistry Surface finish Bond order Catalysis Metal Atomic orbital Chemical physics visual_art Atom Monolayer visual_art.visual_art_medium Periodic boundary conditions
Zdroj:	Catalysis Letters. 4:195-215
ISSN:	1572-879X 1011-372X
DOI:	10.1007/bf00765936
Popis:	Islands of different size and shape (square or linear, finite or infinite) are introduced at the FCC positions above a single (100) layer of atoms (one s orbital per atom) in order to represent the roughness of the surface. The extended Huckel method with periodic boundary conditions shows the overlap populationbetween the surface atoms near the islands to be strongly modified. Certain bonds are dramatically weakened, others dramatically strengthened. As immediate consequences the surface is prepared for subsequent restructuring and is activated for heterogeneous catalysis. Depending on the nature of the island (island specificity) and on the band occupancy (metal specificity), a given bond may be catalytically active or not.
Databáze:	OpenAIRE
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