We present molecular dynamics simulations of static friction for a monolayer of Xe deposited on a thick slab of Cu for two different geometries. The interaction potential between Xe and Cu has been derived from DFT calculations. The first geometry is the commensurate adsorption geometry (√3 ×√3)R30◦ suggested by LEED, corresponding to a coverage 1/3, where all Xe atoms are on top positions. The second one corresponds to a coverage 0.36 and is characterized by a large surface unit cell, containing 9 Xe atoms in different disordered positions. This largeunit cell mimics an incommensurate case. Our analysis points out the effect of the order/disorder in tribological properties of a realistic three-dimensional system.
Effects of the commensurability and disorder on friction for the system Xe/Cu / FRANCHINI, Anna; BORTOLANI, Virginio; SANTORO, Giorgio; K., Xheka. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - STAMPA. - 23:48(2011), pp. 484004-5pp. [10.1088/0953-8984/23/48/484004]
Effects of the commensurability and disorder on friction for the system Xe/Cu
FRANCHINI, Anna;BORTOLANI, Virginio;SANTORO, Giorgio;
2011
Abstract
We present molecular dynamics simulations of static friction for a monolayer of Xe deposited on a thick slab of Cu for two different geometries. The interaction potential between Xe and Cu has been derived from DFT calculations. The first geometry is the commensurate adsorption geometry (√3 ×√3)R30◦ suggested by LEED, corresponding to a coverage 1/3, where all Xe atoms are on top positions. The second one corresponds to a coverage 0.36 and is characterized by a large surface unit cell, containing 9 Xe atoms in different disordered positions. This largeunit cell mimics an incommensurate case. Our analysis points out the effect of the order/disorder in tribological properties of a realistic three-dimensional system.File | Dimensione | Formato | |
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