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Register a new userQuantum study of the electronic, spectral properties of some neutral and positive charged sodium clusters, using Density Functional Theory (DFT)
دراسة كوانتية للخصائص الإلكترونية و الطيفية لبعض عناقيد الصوديوم المعتدلة و الموجبة الشحنة باستخدام نظرية تابعية الكثافة (DFT)
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سليمان ديبو( باحث )
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اجرينا في هذا البحث دراسة كوانتية لتأثير تغير الكثافة الإلكترونية على خصائص بعض عناقيد الصوديوم و ذلك بتطبيق طريقة تابع الكثافة (DFT/B3LYP(6-311+G(2d))). إنها طريقة حسابية لمعرفة خصائص عناقيد الصوديوم بنوعيها (المعتدلة و المشحونة) و ذلك من خلال تحديد الكثافة الالكترونية لهذه العناقيد.
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
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