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...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
University of Thi-Qar
2022-12-01
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Series: | مجلة علوم ذي قار |
Subjects: | |
Online Access: | https://jsci.utq.edu.iq/index.php/main/article/view/913 |