Quantum study of the electronic, spectral properties of some neutral and positive charged sodium clusters, using Density Functional Theory (DFT)
published by Aِl-Baath University
in 2017
in
and research's language is
العربية
Download
Abstract in English
In this research, we studied the quantum effect of the electronic
density change effect of some sodium( Nan) clusters properties,
electronic and spectral properties changes.We have been studied
using density functional theory: (DFT/B3LYP(6-311+G(2d))).
Density Functional Theory (DFT) is a computational method that
derives properties of The sodium clusters (neutral and positively)
based on a determination of the electron density of the clusters.
References used
R .G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, New York, , 1989
R. M. Kubba, K. A. Samawi, Comparison of Physical Properties, Energetic, Vibration Frequencies and Normal Coordinates, for Construction Units of Fullerene C60 Using Quantum Mechanical Calculations, Iraqi Journal of Science, Vol. 57, No.2C, pp:1333-1344, 2016
F. Shimojo, R. K. Kalia, A. Nakano, Linear-scaling densityfunctional- theory calculations of electronic structure based on real-space, Baton Rouge, LA 70803, USA, , 2001