Electron correlation effects in the chemisorption of transition-metal atoms on tungsten

Abstract

The chemisorption energy and charge transfer of a transition-metal adatom of the 5d series on a tungsten substrate are calculated using a degenerate three-atom Hubbard Hamiltonian which is solved by making an ansatz for the wavefunction. The observed experimental trend in the chemisorption energy is reproduced for large values of the intra-atomic Coulomb interaction U, thus emphasizing the importance of correlation in this problem.