Sensitivity analysis of the potential for elastic gas-solid scattering from surface defects

• Published in: Surface science Vol. 271; no. 1; pp. 217 - 226
• Main Authors: Viswanathan, Raji, Shi, Shenghua, Vilallonga, Eduardo, Rabitz, Herschel
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 1992; Amsterdam Elsevier Science; New York, NY
• Subjects: Applied sciences; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron and ion emission by liquids and solids; impact phenomena; Exact sciences and technology; Metals. Metallurgy; Other topics in emission and impact phenomena in condensed matter; Physics; Molecule surface collision; Elastic collision; Surface defect; Vacancy; Elastic scattering; Gas solid interface; Atom surface collision; Theoretical study
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/0039-6028(92)90877-9

The role of surface defects in elastic gas-solid collisions is investigated by means of a recently developed numerical procedure based on the Møller operator and wavepackets. Since the procedure explicitly evaluates the scattering wavefunction, it yields the probabilities for scattering from the given initial state into all possible final states as well as the sensitivity of the probabilities with respect to variations in the gas-surface potential. Probabilities and their functional sensitivities are calculated for a simulated Pt surface exhibiting various configurations of vacancies: isolated sites, “interacting” di-vacancies and closely-packed tri-vacancies. The functional sensitivities indicate which regions of the gas-defect-solid potential are most relevant to the scattering dynamics. The resultant physical insight should be ultimately helpful for inverting experimental data to obtain the interaction potential.