Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes
文献类型：期刊论文
| 作者 | C. H. Sun ; G. Q. Lu ; H. M. Cheng |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2006 |
| 卷号 | 110期号:1页码:299-302 |
| 关键词 | structural motifs carbon hydrocarbons stability energies clusters accurate |
| ISSN号 | 1089-5639 |
| 中文摘要 | How can the accuracy of the calculated standard heats of formation Delta H-f(0) of fullerenes be improved? How reliable are the values of Delta H-f(0) calculated from hyperhomodesmotic reactions? This work is the first to address these questions. By comparing the results obtained from three hyperhomodesmotic reactions containing only fullerenes, it is illustrated that both the resonance contribution and the strain energy contribution should be considered in the construction of hyperhomodesmotic reactions. An attempt to construct such hyperhomodesmotic reactions for fullerenes has been carried out, and several new insights are indicated. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34470]  |
| 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,G. Q. Lu,H. M. Cheng. Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes[J]. Journal of Physical Chemistry A,2006,110(1):299-302. |
| APA | C. H. Sun,G. Q. Lu,&H. M. Cheng.(2006).Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes.Journal of Physical Chemistry A,110(1),299-302. |
| MLA | C. H. Sun,et al."Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes".Journal of Physical Chemistry A 110.1(2006):299-302. |
入库方式： OAI收割
来源：金属研究所
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