| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418263 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
Abstract
The geometric and electronic structures of fullerenes encapsulating trimetallic nitride cluster Tb3N@C84 were studied using the density functional theory. Geometric optimization showed that Tb3N@C84 that violates the Isolated-Pentagon Rule (IPR) with a pentalene unit formed by fused pentagon pair is the most kinetically stable isomer with the largest energy gap. Compared to IPR-violating Tb3N@C84 isomers, IPR-Tb3N@C84 is the most thermodynamically favorable endohedral compound with the lowest energy. Tb3N@C84 has a higher density of states (DOS) than empty C84 molecule at the Fermi energy. This indicated that the embedment of Tb3N unit can increase the conductance of C84.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Zhuxia Zhang, Mei Chi, Peide Han, Xuguang Liu, Bingshe Xu,