Surface atomic structure and energetics of tantalum

Electronic and structural properties of the unreconstructed low-index Ta surfaces are studied from first principles. Results for multilayer relaxations, surface energy, and work function of fully relaxed slabs are presented. All considered surfaces exhibit a large contraction of the first interplanar distance, which at the most open (I 11) surface amounts to 26%. The calculated surface energy anisotropy is discussed in connection with the stability of surfaces, the equilibrium shape of tantalum crystal, and the adsorbate induced faceting. (c) 2005 Elsevier B.V. All rights reserved.