Bonding Forces and Energies on the Potential Energy Surface (PES) of the Optimized Gold Atomic Clusters at the Gradient (ds = 0.01 a.u.)

K Vishwanathan

doi:10.15226/2374-8141/5/2/00159

Abstract

Bonding Forces and Energies on the Potential Energy Surface (PES) of the Optimized Gold Atomic Clusters at the Gradient (ds = 0.01 a.u.)

Highlights

Introduction the Density Functional TightBinding (DFTB) method
Theoretical and Computational Procedure Often changing the size by only one atom can significantly alter the physical chemical properties of the system, for that reasons, The Density Functional TightBinding (DFTB) is based on the density functional theory of many new periodic tables can be envisioned classifying Hohenberg and Kohn in the formulation of Kohn and Sham differently-sized clusters of the same material as new elements [18, 19, 20]
Thermal properties like heat capacity and thermal conductivity as well as many other material properties are strongly influenced by the vibrational density of states (VDOS) [10, 11, 12, 13, 14, 15]

Summary

Introduction

Introduction the Density Functional TightBinding (DFTB) method. Overall, for a better understanding and to visualize, we have given anIn general, nanoclusters are interesting because their physical, example of the re-optimized gold atomic cluster Au19 [17].optical and electronic characteristics are strongly size dependent. To differentiate between zero (translational and rotational motion) and non-zero (vibrational motion) energy eigenvectors, we have accurately predicted with a differentiation step-size ds = ± 0.01 a.u. on the Potential Energy Surface (PES) of the re-optimized gold atomic to the structural stability, identification and energy of substances [9, 16]. With this small energy gap, we can see how the interaction of the different atomic motions was varied with 3N and 3N-6 degrees of freedom, and they are very independent of each other in gold atomic clusters.

Results

Conclusion