1. Comparison of Cluster Calculation with Different Software-The Case of Small Clusters.
- Author
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Goel, Neetu, Gautam, Seema, Priyanka, and Dharamvir, Keya
- Subjects
- *
COMPARATIVE studies , *COMPUTER software , *OPTICAL properties of metals , *ELECTRONIC structure , *IONIZATION (Atomic physics) , *HARDNESS , *BINDING energy , *DENSITY functionals - Abstract
The electronic and optical properties of gold clusters Aun of size n = 1 = 15 were examined using a) Gaussian Software (GS) b) Siesta Code (SC). The structural properties were analyzed using GS and SC as well as Gupta Potential. Electronic properties like binding energy per atom (Eb/n), Homo-Lumo Gap (Eg), ionization potentials, (Adiabatic (AIP)), Chemical Potential(μ), hardness(η) and Softness(S) were investigated using GS and SC within the frame work of DFT formalism. Optical properties like static dipole polarizability of Aun were examined using GS only. Geometry optimization starting from a number of initial geometries were performed for each cluster size and obtained confirmed global minima till size n = 12. Interestingly, for cluster size n, at which 2D to 3D occurs in Aun, different in all different meanslike GS, SC and GP. [ABSTRACT FROM AUTHOR]
- Published
- 2011
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