title: High frequency surface vibrational modes and relaxation of MgO nanocrystals.
abstract: We present a computational proof for the puzzling experimental vibrational density of states in MgO nanocrystals measured by neutron scattering. For the first time, the experimental peak of longitudinal optical modes in the high frequency region is theoretically reproduced and traced back to surface inward relaxation. Practically perfect agreement of theory with the experiment demonstrates the importance of nanocrystal size effects. Dependence of the transversal optical model on the volume/surface ratio is also verified. Strong (up to 2%) buckling of nanocrystal faces is found. Our calculations show varieties of relaxation shapes for clusters, shedding light on contradictory data on nanocrystals and infinite surfaces.
authors.affiliation: Institut für Experimentalphysik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany.
authors.forename: B
authors.initials: B
authors.lastname: Wassermann
authors.forename: K-H
authors.initials: KH
authors.lastname: Rieder