Top Views Of The Optimized A Cu 1 Cu 111 B Cu 3 Cu 111 And

Top Views Of The Optimized A Cu 1 Cu 111 B Cu 3 Cu 111 And The interatomic distance in the topmost layer of cu (111) we studied the adsorption of co, o, and co 2 on different sites of the cu cluster supported systems as shown in figure 1. Download scientific diagram | top views of the optimized (a) cu1 cu(111), (b) cu3 cu(111), and (c) cu7 cu(111). the adsorption sites considered are also indicated: on top (t), fcc hollow (f), hcp.

Top Views Of The Optimized A Cu 1 Cu 111 B Cu 3 Cu 111 And Three surface terminations (cu(100), cu(111), and cu(211)) of cu are considered, and the coordination number (cn) of the active cu site is in the range from 7 to 9. the most stable surface is cu(211). then, d band center values are calculated, which decrease in the following sequence: cu(211) > cu(100) > cu(111). The ldos of the cu atoms that are not directly interacting with co molecules are presented. (b) density of states (dos) of the adsorbed co molecules at the fcc hollow site of cu(1 1 1), at the fcc hollow site in the cluster region of cu 3 cu(1 1 1) and at the on top site in the cluster region of cu 3 cu(1 1 1). the charge density. Download scientific diagram | side views of (a) cu(100), (b) cu(111) and (c) cu(211) with one in atom replacing a cu atom for the first layer (1ml) and the second layer (2ml). the energies. Analysis of chlorine adsorption on cu(111): top a and side b views of an adsorbed chlorine layer of 25 % coverage together with a water overlayer. c energy profiles of cl desorption from the copper surface for two simulation cell sizes suggest a desorption energy of about 0.8 ev, obtained for the 6x6 cell. atom labeling: cu—cyan, cl—orange.