Estimation of standard heats of formation of fullerenes using pentagon-centered motifs

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	Estimation of standard heats of formation of fullerenes using pentagon-centered motifs
	C. H. Sun; Y. N. Chen; G. Q. Lu; H. M. Cheng
	2007
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	111 期号:50 页码:18503-18506
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.
部门归属	[sun, cheng hua; chen, ya nan; cheng, hui ming] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [sun, cheng hua; lu, gao qing] univ queensland, arc ctr excellence funct nanomat, brisbane, qld 4072, australia. [chen, ya nan] ne yucai sch, shenyang, peoples r china.;cheng, hm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;maxlu@uq.edu.au cheng@imr.ac.en
关键词	Orbital Axis Vector Walled Carbon Nanotubes Structural Motifs Molecules Dependence Stability Strain C-60
URL	查看原文
WOS记录号	WOS:000251615500009
引用统计	被引频次：1[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/321006/33819
专题	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.