By Hashem Rafii-Tabar

Carbon nanotubes are the cloth of nanotechnology. research into their homes has turn into essentially the most lively fields of contemporary learn. This booklet offers the most important computational modelling and numerical simulation instruments to enquire carbon nanotube features. specifically, equipment utilized to geometry and bonding, mechanical, thermal, shipping and garage houses are addressed. the 1st part describes vintage statistical and quantum mechanical simulation concepts, (including molecular dynamics, Monte Carlo simulations and ab initio molecular dynamics), atomistic conception and continuum established equipment. the second one part discusses the applying of those numerical simulation instruments to rising fields reminiscent of nanofluidics and nanomechanics. With chosen experimental effects to aid make clear theoretical recommendations, this can be a self-contained publication that might be of curiosity to researchers in a vast variety of disciplines, together with nanotechnology, engineering, fabrics technology and physics.

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Extra resources for Computational Physics of Carbon Nanotubes

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Reprinted from Carbon, 33, M. S. Dresselhaus, G. Dresselhaus and R. Saito, Physics of carbon nanotubes, 883–891, ©(1995), with permission from Elsevier. here that the breaking of the bond symmetry due to curvature can give rise to the appearance of a small band-gap even in the metallic SWCNTs, hence turning them into small-gap semiconducting materials. 3 Construction of an SWCNT To generate an SWCNT, starting from a graphene sheet, a procedure can be outlined [22] which consists of the following steps.

13). We should remark, however, that this is true if the bond length is measured parallel to the axis of the nanotube, otherwise when it is measured over the surface of the nanotube it would be less than aC–C . As indicated above, carbon nanotubes are capped at each end. This can be done [19] by bisecting a C60 molecule at the equator and joining the two resulting hemispheres with a cylindrical section having the same diameter as the C60 molecule. 5(a), is obtained. 5(b), is generated. 5(c) shows a general capped chiral nanotube.

The graphene lattice with the unit cell shown as the shaded area, containing two carbon atoms 1 and 2. the x1 and x2 axes are respectively parallel to the zigzag and armchair directions, the primitive vectors of the unit cell are given by √ 3 1 eˆ 1 + eˆ 2 , a1 = a 2 2 √ 3 −1 eˆ 1 + eˆ 2 . 1 is given by √ 2 3a . 17) where (n, m) are a pair of integers that characterise the chiral vector, and are referred to as the chiral indices. 17) as 1 L = |Ch | = a(n2 + m2 + nm) 2 . 17), cos θ = from which it follows that sin θ = 2n + m 1 , 1 , 2(n2 + m2 + nm) 2 √ 3m 2(n2 + m2 + nm) 2 √ 3m tan θ = .

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