Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs

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	Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs
	C. H. Sun; G. Q. Lu; H. M. Cheng
	2006
发表期刊	Journal of Physical Chemistry B
ISSN	1520-6106
卷号	110 期号:1 页码:218-221
摘要	Accurate strain energies due to nonplanar distortion of 114 isolated pentagon rule (IPR) fullerenes with 60-102 carbon atoms have been calculated based on B3LYP/6-31G(d) optimized structures. The calculated values of strain energy due to nonplanar distortion (E-np) are reproduced by three simple schemes based upon counts of 8, 16, and 30 distinct structural motifs composed of hexagons and pentagons. Using C-180 (I-h) and CN (I-h) (N is very large) as test molecules, the intrinsic limitations of the motif model based on six-membered rings (6-MRs) as the central unit have been discussed. On the basis of the relationship between the contributions of motifs to E-np and the number of five-membered rings (5-MRs) in motifs, we found that IPR fullerenes with dispersed 5-MRs present smaller nonplanar distortions.
部门归属	univ queensland, sch engn, arc ctr funct nanomat, 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, sch engn, arc ctr funct nanomat, brisbane, qld 4072, australia;maxlu@uq.edu.au cheng@imr.ac.cn
关键词	Orbital Axis Vector Molecular Vibrations Stability Hydrocarbons
URL	查看原文
WOS记录号	WOS:000234520700041
引用统计	被引频次：7[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/321006/34471
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. Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs[J]. Journal of Physical Chemistry B,2006,110(1):218-221.
APA	C. H. Sun,G. Q. Lu,&H. M. Cheng.(2006).Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs.Journal of Physical Chemistry B,110(1),218-221.
MLA	C. H. Sun,et al."Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs".Journal of Physical Chemistry B 110.1(2006):218-221.