EVALUTION OF THERMODYNAMIC CHARACTERISTICS OF METAL NANOCLUSTERS VIA MOLECULAR DYNAMICS DATA

Abstract

Molecular dynamics results on transition metal nanoclusters were used to calculate the enthalpies of melting and sublimation. The values for the sublimation enthalpies (heats) demonstrate a good agreement with the tabulated values for the corresponding bulk phases, whereas the melting enthalpies (heats) are 2-3 times less than the corresponding tabulated values that may be interpreted as a demonstration of the corresponding size effect.

Keywords

• nanoclusters of transition metals
• enthalpy of melting
• enthalpy of sublimation
• molecular dynamics
• tight-binding potential