Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment
Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon na...
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| Format: | Article |
| Language: | Arabic |
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College of Science for Women, University of Baghdad
2019-09-01
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| Series: | Baghdad Science Journal |
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| Online Access: | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/4131 |