![Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis](/search/themes/bootstrap3/images/revista.png)
Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
The present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H²O, CH³OH, HF, NH³) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms.
Saved in:
| Main Author: | |
|---|---|
| Format: | Digital revista |
| Language: | English |
| Published: |
Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
2008
|
| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000300003 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|