Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes

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	Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes
	C. H. Sun; G. Q. Lu; H. M. Cheng
	2006
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	110 期号:1 页码:299-302
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.
部门归属	univ queensland, arc ctr funct nanomat, sch engn, brisbane, qld 4072, australia. chinese acad sci, met res inst, shenyang natl lab mat sci, shenyang 110016, peoples r china.;cheng, hm (reprint author), univ queensland, arc ctr funct nanomat, sch engn, brisbane, qld 4072, australia;maxlu@uq.edu.au cheng@imr.ac.cn
关键词	Structural Motifs Carbon Hydrocarbons Stability Energies Clusters Accurate
URL	查看原文
WOS记录号	WOS:000234520300038
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34470
专题	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.