Conformation of graphene folding around single-walled carbon nanotubes

被引：5

作者：

Dyer, Tom ^{[1
]}

Thamwattana, Ngamta ^{[2
]}

Cox, Barry ^{[3
]}

机构：

[1] Univ Wollongong, Sch Math & Appl Stat, Wollongong, NSW 2500, Australia

[2] Univ Newcastle, Sch Math & Phys Sci, Univ Dr, Callaghan, NSW 2308, Australia

[3] Univ Adelaide, Sch Math Sci, Adelaide, SA 5005, Australia

来源：

JOURNAL OF MOLECULAR MODELING | 2018年 / 24卷 / 04期

关键词：

Carbon nanotubes; Graphene; Calculus of variations; Elastic energy; van der Waals force;

D O I：

10.1007/s00894-018-3630-y

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The low bending rigidity of graphene facilitates the formation of folds into the structure. This curvature change affects the reactivity and electron transport of the sheet. One novel extension of this is the intercalation of small molecules into these folds. We construct a model incorporating a single-walled carbon nanotube into a sheet of folded graphene. Variational calculus techniques are employed to determine the minimum energy structure and the resulting curves are shown to agree well with molecular dynamics study.

引用

页数：7

共 20 条

[1] A continuous model for the joining of two fullerenes [J].

Baowan, D. ;

Cox, B. J. ;

Hill, J. M. .

PHILOSOPHICAL MAGAZINE, 2008, 88 (23) :2953-2964

[2] Modeling the join curve between two co-axial carbon nanotubes [J].

Baowan, Duangkamon ;

Cox, Barry J. ;

Hill, James M. .

ZEITSCHRIFT FUR ANGEWANDTE MATHEMATIK UND PHYSIK, 2012, 63 (02) :331-338

[3] Modelling the joining of nanocones and nanotubes [J].

Baowan, Duangkamon ;

Cox, Barry J. ;

Hill, James M. .

JOURNAL OF MATHEMATICAL CHEMISTRY, 2011, 49 (02) :475-488

[4] Discrete and Continuous Approximations for Nanobuds [J].

Baowan, Duangkamon ;

Cox, Barry J. ;

Hill, James M. .

FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2010, 18 (02) :160-177

[5] Molecular Dynamics Simulations of Folding of Supported Graphene [J].

Bellido, Edson P. ;

Seminario, Jorge M. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (51) :22472-22477

[6] Relating elasticity and graphene folding conformation [J].

Cox, Barry J. ;

Baowan, Duangkamon ;

Bacsa, Wolfgang ;

Hill, James M. .

RSC ADVANCES, 2015, 5 (71) :57515-57520

[7] A variational approach to the perpendicular joining of nanotubes to plane sheets [J].

Cox, Barry J. ;

Hill, James M. .

JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 2008, 41 (12)

[8] Wrinkled, rippled and crumpled graphene: an overview of formation mechanism, electronic properties, and applications [J].

Deng, Shikai ;

Berry, Vikas .

MATERIALS TODAY, 2016, 19 (04) :197-212

[9] Multiply folded graphene [J].

Kim, Kwanpyo ;

Lee, Zonghoon ;

Malone, Brad D. ;

Chan, Kevin T. ;

Aleman, Benjamin ;

Regan, William ;

Gannett, Will ;

Crommie, M. F. ;

Cohen, Marvin L. ;

Zettl, A. .

PHYSICAL REVIEW B, 2011, 83 (24)

[10] Ab initio calculation of ideal strength and phonon instability of graphene under tension [J].

Liu, Fang ;

Ming, Pingbing ;

Li, Ju .

PHYSICAL REVIEW B, 2007, 76 (06)

← 1 2 →