Vishwanathan K
The vibrational heat capacity Cvib of a re-optimized neutral gold cluster was investigated at temperatures 0.5-300 K. The vibrational frequency of an optimized cluster was revealed by small atomic displacements using a numerical finite-differentiation method. This method was implemented using density-functional tight-binding (DFTB) approach. The desired set of system Eigen frequencies (3N -6) was obtained by diagonalization of the symmetric positive semi definite Hessian matrix. Our investigation revealed that the Cvib curve is strongly influenced by temperature, size, and structure and bond-order dependency. The effect of the range of interatomic forces is studied; especially the lower frequencies make a significant contribution to the heat capacity at low temperatures. In addition to that, we have exactly predicted the vibrational frequencies (ωi) which occur between 0.55 to 370.72 cm-1, depending on the nanoparticle morphology at T=0 for small neutral gold clusters AuN=3-20. This result has been proved and confirmed by the size effect values. It was found that beside the particle size, geometric shape, defect structure and an increase in asymmetry of nanoparticles effects on heat capacity. Surprisingly, the Boson peaks are typically ascribed to an excess density of vibrational states for the small clusters. Finally, temperature dependencies of the vibrational heat capacities of the re-optimized neutral gold clusters have been studied for the first time.
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