A DFT study of the nuclear magnetic properties of fullerenes
The stable configurations, electronic structure and magnetic properties of B16N16, B8C24, Al and P inserted (BC3)8 was studied by performing density functional theory (DFT) calculations of the NMR parameters. The results indicate that B8C24 has semiconductivity property and be effectively modified b...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Iranian Chemical Science and Technologies Association
2015-06-01
|
| Series: | International Journal of New Chemistry |
| Subjects: | |
| Online Access: | http://www.ijnc.ir/article_19606.html |