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Potential energy surfaces of adsorbates on periodic substrates: Application of the Morse theory
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SYSNO ASEP 0322811 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Potential energy surfaces of adsorbates on periodic substrates: Application of the Morse theory Title Plochy potenciální energie adsorbátů na periodických podložkách: Aplikace Morseho teorie Author(s) Pick, Štěpán (UFCH-W) Source Title Physical Review. B - ISSN 1098-0121
Roč. 79, č. 4 (2009), 045403-1-5Number of pages 5 s. Language eng - English Country US - United States Keywords adsorbed layers ; Morse potential ; potential energy surfaces ; substrates Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000262978400084 DOI 10.1103/PhysRevB.79.045403 Annotation We employ the Morse theory of critical points (extrema, saddle points) of functions on compact manifolds to analyze the potential energy surfaces of adsorbates on periodic crystalline surfaces. Formulation of the theory for this case is very simple and allows, e.g. to check completeness or consistency of a proposed potential energy surface topology. For highly symmetric adsorption or surface diffusion systems and/or when some additional information on the potential energy is available, the theory can be predictive. For example, if the most stable adsorption site for a symmetric adsorbate is the bridge site on bcc or fcc(001) surfaces, or on fcc(111) or hcp(0001) ones, the saddle points of the potential energy will appear away from top and hollow sites. Application of the Morse theory is illustrated on examples of known adsorption systems. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2009
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