Enhanced C atom adsorption on Cu(111) substrate by doping rare earth element Y for Cu–diamond composites: A first-principles study
A theoretical investigation of C atom adsorption and migration on rare earth element Y doped Cu(111) surface was performed by using first-principles calculations within density functional theory. It was confirmed that the dopants Y element prefers to occupy Cu site of topmost layer of Cu(111) surface with the lowest doped formation energy and the smallest work function. The obtained results show that the C atom is inclined to adsorb on the fcc site of clean and Y-doped Cu(111) surface. Comparing with the clean Cu(111) surface, the doped of Y can significantly improve C atom adsorption due to the lower adsorption energy. The analysis results of the density of state and electron density difference indicate that the adsorption of C atom on Y-doped Cu(111) surface was achieved by the formation of Y–C and Cu–C bonds. The complete linear LST/QST approach was employed to explore the C atom migration on Y-doped Cu(111) surface. It is revealed that the migration of C atom on Y-doped Cu(111) surface is more difficult than that of clean surface owing to the larger energy barrier.