Stabilization of the C20 cage by encapsulation of H+ and He2+ ions
| dc.contributor.author | Abhijith Kumar, R.P.S. | |
| dc.contributor.author | Dev, Sagarika | |
| dc.contributor.author | Sathyamurthy, N. | |
| dc.date.accessioned | 2020-12-16T04:40:13Z | |
| dc.date.available | 2020-12-16T04:40:13Z | |
| dc.date.issued | 2014 | |
| dc.description | Only IISERM authors are available in the record. | |
| dc.description.abstract | It is shown by ab initio calculations using secondorder Møller-Plesset perturbation theory and 6-31g*, aug-cc-pVDZ and aug-cc-pVTZ basis sets and coupled cluster singles, doubles and perturbative triples method with the 6-31g* basis set, that it is possible to stabilize the cage structure of the smallest fullerene C20 by encapsulating small cations like H+ and He2+. While the latter stabilizes the cage structure by charge transfer, the former prefers to form a covalent linkage with the carbon atoms. | en_US |
| dc.identifier.citation | Current Science, 106(9), pp.1255-1259. | en_US |
| dc.identifier.uri | https://www.currentscience.ac.in/Volumes/106/09/1255.pdf | |
| dc.identifier.uri | http://hdl.handle.net/123456789/3155 | |
| dc.language.iso | en | en_US |
| dc.publisher | Indian Academy of Sciences | en_US |
| dc.subject | Atoms-in-molecules | en_US |
| dc.subject | Encapsulation of protons | en_US |
| dc.subject | Fullerene | en_US |
| dc.subject | Natural bond orbital | en_US |
| dc.subject | Perturbation theory | en_US |
| dc.title | Stabilization of the C20 cage by encapsulation of H+ and He2+ ions | en_US |
| dc.type | Article | en_US |