期刊
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
卷 22, 期 1-3, 页码 235-242出版社
TAYLOR & FRANCIS INC
DOI: 10.1080/1536383X.2013.804813
关键词
IPR/non-IPR fullerenes; Sm metallofullerenes; Gibbs free energy; endohedral stabilities; molecular electronics
类别
资金
- National Science Council, Taiwan-ROC [20108001]
- Nanotechnology Support Project
- Next Generation Super Computing Project (Nanoscience Project)
- Nanotechnology Support Project, and Scientific Research on Priority Area [20036008, 20038007]
- Ministry of Education, Culture, Sports, Science, and Technology of Japan
- Ministry of Education of the Czech Republic [MSM0021620857]
- Grants-in-Aid for Scientific Research [24550145] Funding Source: KAKEN
Density-functional theory (DFT) calculations are reported for Sm@C-74, namely for Sm encapsulation in the IPR (isolated pentagon rule) C-74 cage and in two C-74 cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C-74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.
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