Strain modulation in small molecule physisorption in two dimensions: LEED structure analysis and DFT modeling of the system. Issue 16 (8th April 2022)

• Record Type: Journal Article
• Authors: Vogt, Jochen
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 16(2022)
• Page Start: 9168
• Page End: 9175
• Publication Date: 2022-04-08
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp05827d
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Surface structure analysis of the physisorption system NaCl(100)/Acetylene using quantitative low-energy electron diffraction (LEED) in combination with density functional theory (DFT). Abstract : The structure of the system was investigated experimentally by means of quantitative LEED I ( V ) analysis and computationally using dispersion corrected density functional theory (DFT-D). Three different structure models with four, five, and six molecules were considered. The lowest reliability factors and thus best agreement of measured and calculated I ( V ) curves was found for the structure model containing five molecules per surface unit cell. Essential features of the experimental best-fit adlayer structure are supported by DFT. A slight inclination and lateral shift of twofold coordinated molecules away from the on-top position over Na + adsorption sites is interpreted as compensation of strain between substrate and adlayer.