Abstract
We aimed to understand the characteristics of bimetallic systems samples with porous and large surface areas. In doing this we studied in particular the surface structure of the Pd/Ag system. Our cluster models were based on high resolution transmission electron microphotographs of samples with defects. For the modelling of our Pd/Ag nano systems, we combined a variety of experimental and theoretical methods, such as: sputtering, acrylamide sol–gel, high resolution transmission electron microscopy, energy dispersive X-ray spectrometry, and density functional theory. This study explores the connection between nanocrystal structure, electron density distribution, and charge transfer. Charge transfer was determined via density difference analysis. Charge density as a function of the orbital radius was calculated. Vertical electron affinity, vertical first ionization potential, and vertical electronegativity of the Pd 18 and Ag 24 clusters were calculated. In addition, Voronoi, Bader, Becke, Loewdin, Mulliken, NPA, and NBO population analyses were conducted.
Published Version
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