Journal of Material Sciences & Engineering

Vishwanathan K

Publications

• Research Article
  Effect of Size, Temperature, and Structure on the Vibrational Heat Capacity of Small Neutral Gold Clusters
  Author(s): Vishwanathan K and Springborg MVishwanathan K and Springborg M
  
  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 37.. Read More»
  DOI: 10.4172/2169-0022.1000325

  Abstract PDF