Density Functional Theory Investigation For Ni6, Co5, Au12, Y5 and Ni6Li, Co5Li, Au12Li, Y5Na Interactions

Density Functional Theory Investigation For Ni6, Co5, Au12, Y5 and Ni6Li, Co5Li, Au12Li, Y5Na Interactions

Geometry optimization for pure transition metals structures Ni6 , Co5 , Au12 , Y5 and alkali-transition metals structures Ni6Li , Co5Li , Au12Li , Y5Na at B3LYP level, 3-21G and LaNL2DZ basis sets has been investigated by using Density Functional Theory (DFT) throughout Gaussian09 package. Electros...

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Bibliographic Details
Main Authors: Maha K. Hommod, Abbas Sh. alwan, Lafy F. Auqla
Format: Article
Language:English
Published: University of Thi-Qar 2022-12-01
Series:مجلة علوم ذي قار
Subjects:
DFT, IR, DOS, Contours, Binding energy, Symmetry
Online Access:https://jsci.utq.edu.iq/index.php/main/article/view/913

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