On molecular dynamics simulation of metal clusters and their XRD and ELNES spectra

Research output: Contribution to conferencePaper


We report on molecular dynamics calculation of few selected metal clusters by means of classical many-body potential. Despite simplicity of the approach, structural and thermodynamic properties have been achieved, such as an estimation of melting temperature lowering with size. As expected, coexistence ranges are observed instead of a single temperature transition. Phonon spectra have been also evaluated. Thermal atomic displacements at low temperature have been, in turn, estimated by means of Bose statistics. This work is intended as a step toward computer aided interpretation of cluster characterization by X-ray's or electron beams. Therefore, X-rays diffraction patterns and near edge electron energy loss have been simulated for different model structures in order to provide insights on those characterization technique capabilities.
Original languageEnglish
Publication statusPublished - 2003
EventContinuous Nanophase and Nanostructured Materials - , United States
Duration: 1 Jan 2003 → …


ConferenceContinuous Nanophase and Nanostructured Materials
CountryUnited States
Period1/1/03 → …


All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

D'Agostino, G., & Gusso, M. (2003). On molecular dynamics simulation of metal clusters and their XRD and ELNES spectra. Paper presented at Continuous Nanophase and Nanostructured Materials, United States.