Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics
Li@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed...
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MDPI AG
2008-09-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | http://www.mdpi.com/1422-0067/9/9/1841/ |
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doaj-8025c668d53b4c979c6c4b25f25713052020-11-24T21:11:59ZengMDPI AGInternational Journal of Molecular Sciences1422-00672008-09-01991841185010.3390/ijms9091841Lix@C60: Calculations of the Encapsulation Energetics and ThermodynamicsShigeru NagaseLudwik AdamowiczShyi-Long LeeFilip UhlÃÂkZdeněk SlaninaLi@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Lix@C60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.http://www.mdpi.com/1422-0067/9/9/1841/endohedral fullerenescalculated energetics and thermodynamicsstructure and bondingmetallofullerene stabilitiescomputational optimization of syntheses |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Shigeru Nagase Ludwik Adamowicz Shyi-Long Lee Filip UhlÃÂk Zdeněk Slanina |
| spellingShingle |
Shigeru Nagase Ludwik Adamowicz Shyi-Long Lee Filip UhlÃÂk Zdeněk Slanina Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics International Journal of Molecular Sciences endohedral fullerenes calculated energetics and thermodynamics structure and bonding metallofullerene stabilities computational optimization of syntheses |
| author_facet |
Shigeru Nagase Ludwik Adamowicz Shyi-Long Lee Filip UhlÃÂk Zdeněk Slanina |
| author_sort |
Shigeru Nagase |
| title |
Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics |
| title_short |
Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics |
| title_full |
Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics |
| title_fullStr |
Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics |
| title_full_unstemmed |
Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics |
| title_sort |
lix@c60: calculations of the encapsulation energetics and thermodynamics |
| publisher |
MDPI AG |
| series |
International Journal of Molecular Sciences |
| issn |
1422-0067 |
| publishDate |
2008-09-01 |
| description |
Li@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Lix@C60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out. |
| topic |
endohedral fullerenes calculated energetics and thermodynamics structure and bonding metallofullerene stabilities computational optimization of syntheses |
| url |
http://www.mdpi.com/1422-0067/9/9/1841/ |
| work_keys_str_mv |
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