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Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters
A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function ...
Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: A comprehensive periodic DFT study
A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew-Burke-Ernzerhof ...
Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
Structural properties of AgnRh (n ≤ 15) clusters are investigated using a successive growth algorithm coupled with density functional theory computations. The structures of the clusters are revisited, including a detailed ...
Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions
Mo2C catalysts are widely used in hydrogenation reactions; however, the role of the C and Mo terminations in these catalysts is not clear. Understanding the binding of adsorbates is key for explaining the activity of Mo2C. ...