Estimation of standard heats of formation of fullerenes using pentagon-centered motifs
文献类型：期刊论文
| 作者 | C. H. Sun ; Y. N. Chen ; G. Q. Lu ; H. M. Cheng |
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2007 |
| 卷号 | 111期号:50页码:18503-18506 |
| 关键词 | orbital axis vector walled carbon nanotubes structural motifs molecules dependence stability strain c-60 |
| ISSN号 | 1932-7447 |
| 中文摘要 | Standard heats of formation (Delta H(f)(0)) calculated at B3LYP/6-31G(d) for 114 isolated Pentagon rule fullerenes were reproduced within 4.2 kcal/mol on the basis of 24 pentagon-centered motifs. With the use of a C30-capped (5,5) single-walled carbon nanotube as test molecule, it is found that (i) both hexagon- and Pentagon-centered motifs can be employed to estimate the A,Ho of fullerenes, while the latter gives better results for large fullerenes; and (ii) with the consideration of nonplanar strain energy, the estimated results of Delta H(f)(0) can be further improved. The estimation scheme of pentagon-centered motifs can serve as a rapid prescreening tool for viable isomers of large fullerenes and is expected to be equally valuable for carbon nanotubes. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33819]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | C. H. Sun,Y. N. Chen,G. Q. Lu,et al. Estimation of standard heats of formation of fullerenes using pentagon-centered motifs[J]. Journal of Physical Chemistry C,2007,111(50):18503-18506. |
| APA | C. H. Sun,Y. N. Chen,G. Q. Lu,&H. M. Cheng.(2007).Estimation of standard heats of formation of fullerenes using pentagon-centered motifs.Journal of Physical Chemistry C,111(50),18503-18506. |
| MLA | C. H. Sun,et al."Estimation of standard heats of formation of fullerenes using pentagon-centered motifs".Journal of Physical Chemistry C 111.50(2007):18503-18506. |
入库方式： OAI收割
来源：金属研究所
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