Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube

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	Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube
	C. H. Sun; G. Q. Lu; H. M. Cheng
	2008
发表期刊	Journal of Nanoparticle Research
ISSN	1388-0764
卷号	10 期号:6 页码:1037-1043
摘要	Standard enthalpies of formation (Delta(f)H(0)) of finite-length ( 5, 5) single- walled carbon nanotubes ( SWNTs) are calculated with the framework of density functional theory. Approximate expressions of (Delta(f)H(0)) have been proposed for both H-terminated and C30- capped ( 5, 5) SWNTs, based upon which the calculated values of (Delta(f)H(0)) have been reproduced within several kilocalories per mole. It is also found that standard enthalpies of formation contributed by per carbon, Delta(f)H(0) (C), oscillate with the increment of the cluster size, suggesting the dependence of the relative stability on the axial length.
部门归属	[sun, chenghua; lu, gaoqing] univ queensland, australian res council ctr funct nanomat, sch engn, brisbane, qld 4072, australia. [sun, chenghua; lu, gaoqing] univ queensland, australia inst bioengn & nanotechnol, brisbane, qld 4072, australia. [sun, chenghua; cheng, huiming] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;lu, gq (reprint author), univ queensland, australian res council ctr funct nanomat, sch engn, brisbane, qld 4072, australia;maxlu@uq.edu.au cheng@imr.ac.cn
关键词	Standard Enthalpy Of Formation Finite-length Carbon Nanontube Stability Modeling And Simulation Density Function Theory Molecular-orbital Methods Electronic-structure Thermodynamic Properties Energy Fullerenes Hydrocarbons Aromaticity Stability
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WOS记录号	WOS:000256911900013
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/321006/33083
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. Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube[J]. Journal of Nanoparticle Research,2008,10(6):1037-1043.
APA	C. H. Sun,G. Q. Lu,&H. M. Cheng.(2008).Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube.Journal of Nanoparticle Research,10(6),1037-1043.
MLA	C. H. Sun,et al."Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube".Journal of Nanoparticle Research 10.6(2008):1037-1043.