Ab initio investigation of the laser induced desorption of iodine from KI(100)

Autor(en): Carbogno, C.
Gross, A.
Rohlfing, M.
Stichwörter: DISSOCIATIVE CHEMISORPTION; EXCITATIONS; EXCITONS; Materials Science; Materials Science, Multidisciplinary; MOLECULAR-DYNAMICS; NO; Physics; Physics, Applied; QUANTUM; SEMICLASSICAL TREATMENT; STIMULATED DESORPTION; SURFACES
Erscheinungsdatum: 2007
Herausgeber: SPRINGER HEIDELBERG
Journal: APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
Volumen: 88
Ausgabe: 3
Startseite: 579
Seitenende: 586
Zusammenfassung: 
Based on potential-energy curves that were derived from ab initio calculations within the framework of many-body perturbation theory, mixed quantum-classical simulations have been performed to understand the dynamics of the photodesorption process of iodine from KI(100). Dissipation and recoil processes were included by adding a surface oscillator to the ab initio potentials. Using this approach, we reproduce and explain qualitatively the desorption spectrum and the kinetic energy distribution of the desorbing iodine.
ISSN: 09478396
DOI: 10.1007/s00339-007-4046-1

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