Abstract
We present ab-initio investigation of the electronic and magnetic structure of TM(0 0 1) surfaces and TM/Cu(0 0 1) systems (TM=Fe, Co, Ni, Cu) with and without hydrogen adsorbed layer. The adsorption energy of hydrogen atom is found to be energetically more stable above the surface layer of Ni(0 0 1) surface than other TM (0 0 1) surfaces. The adsorption energies of hydrogen on TM/Cu (0 0 1) systems are larger than those on TM (0 0 1) surfaces. The relaxed geometries show that hydrogen has a strong influence on the interlayer distance. Further more, a marked reduction of Fe, Co, and Ni surface magnetic moments to 2.54, 1.41 and 0.25 mu(B), respectively, is obtained due to the presence of hydrogen. (C) 2009 Elsevier B.V. All rights reserved.