| Title: |
Investigation of the geometry and electronic structure of endohedral complexes Pdn@C60, n=1,…,4, by quantum chemistry methods |
| Authors: |
G. E. Gal’pern; I. V. Stankevich; M. I. Skvortsova |
| Source: |
Тонкие химические технологии, Vol 6, Iss 6, Pp 19-22 (2011) |
| Publisher Information: |
MIREA - Russian Technological University, 2011. |
| Publication Year: |
2011 |
| Collection: |
LCC:Chemistry |
| Subject Terms: |
fullerenes; palladium; endohedral complexes; quantum chemistry; dft/pbe method; electron density functional; affinity to electron; atom charges; Chemistry; QD1-999 |
| Description: |
The geometry, electronic structure and stability of endohedral complexes Pdn@C60, n=1,…,4, were investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 and n Pd atoms was used as a measure of complex stability. In particular, it was is established that this reaction is exothermal for n=1-3 and endothermal for n=4. |
| Document Type: |
article |
| File Description: |
electronic resource |
| Language: |
Russian |
| ISSN: |
2410-6593; 2686-7575 |
| Relation: |
https://www.finechem-mirea.ru/jour/article/view/1181; https://doaj.org/toc/2410-6593; https://doaj.org/toc/2686-7575 |
| Access URL: |
https://doaj.org/article/862dafc19d8e4b6d867a343a5bb39468 |
| Accession Number: |
edsdoj.862dafc19d8e4b6d867a343a5bb39468 |
| Database: |
Directory of Open Access Journals |