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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
- 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