Physics Commons^™

Novel Computational Methods For Catalytic Applications, Gihan Uthpala Panapitiya

Graduate Theses, Dissertations, and Problem Reports

Thiolate protected nanoclusters gold nanoparticles are gaining interest of many researchers due to their promising applications in a variety of fields the development of synthesizing techniques capable of producing atomically precise nanoclusters with high purity. Au₂₅(SR)₁₈ is one of the widely studied nanoclsuters due its remarkable stability. In this first part of this study, we explore the structural, electronic and catalytic properties of bimetallic Au_25−xAg_x(SR)₁₈ (for x = 6, 7, 8). Due to the combinatorial enormity of the total number of possible alloyed isomers, we choose a randomly selected subset corresponding to …