A DFT study of the nuclear magnetic properties of fullerenes

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...

Full description

Bibliographic Details
Main Authors: KhadijehKalateh*, Sara Kheirollahpoor
Format: Article
Language:English
Published: Iranian Chemical Science and Technologies Association 2015-06-01
Series:International Journal of New Chemistry
Subjects:
b16n16
b8c24
alb7c24
b7c24p
fullerene
density functional theory
Online Access:http://www.ijnc.ir/article_19606.html

Similar Items

Similar Items