Possible Faceting Transformation of Mo from (111) to {110}

It is well-documented that the (111) surfaces of Mo and W are unstable upon the adsorption of ultra-thin overlayers of some fcc metals and transform to {112} type facets. Using first principles total energy calculations, we found that it is also thermodynamically allowed for Mo(111) to facet to the {110} orientations upon the adsorption of a coating layer of Pd and Pt. An overlayer coverage of about one physical monolayer would be needed to drive the transformation. © 1998 Elsevier Science B.V. All rights reserved.