NO probe adsorption on the triangular molybdenum sulfide cluster (Mo28S60) has been computed at the density functional level of theory. At the corner Of Mo28S60, dinitrosyl adsorption is energetically more favored than twice the mononitrosyl adsorption, while mononitrosyl adsorption at the edges of hexagonal MoSx clusters is more favored than dinitrosyl adsorption. (c) 2007 Elsevier B.V. All rights reserved.