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Symmetry of Gold Neutral Clusters Au3-20 and Normal Modes of Vibrations by using the Numerical Finite Difference Method with Density-Functional Tight-Binding(DFTB) Approach

Symmetry of Gold Neutral Clusters Au3-20 and Normal Modes of Vibrations by using the Numerical Finite Difference Method with Density-Functional Tight-Binding(DFTB) Approach

Authors :
Springborg M
Vishwanathan K
Source :
Archives in Chemical Research.
Publication Year :
2017
Publisher :
Scitechnol Biosoft Pvt. Ltd., 2017.

Abstract

The geometries and vibrational frequency of the most stable small AuN clusters with N = 3 to 20 are presented through global structure re-optimization Study. The finite-differentiation method has been implemented within the density-functional tight-binding (DFTB) approach. The desired set of system eigenfrequencies (3N-6) is obtained by a diagonalization of the symmetric positive semi definite Hessian matrix. We have observed the vibrational modes between 0.55 and 370.72 cm-1 in wavenumbers at T=0 for the small gold clusters. The effect of the range of interatomic forces was calculated, and even the very lower frequencies were occupied in some clusters.

Details

ISSN :
25724657
Database :
OpenAIRE
Journal :
Archives in Chemical Research
Accession number :
edsair.doi...........19bd5e613122eeeef2ea35c71d7eb92f
Full Text :
https://doi.org/10.21767/2572-4657.100017