Read e-book online Computational Physics of Carbon Nanotubes PDF

By Hashem Rafii-Tabar

ISBN-10: 0511457154

ISBN-13: 9780511457159

ISBN-10: 0521853001

ISBN-13: 9780521853002

Carbon nanotubes are the cloth of nanotechnology. research into their houses has develop into probably the most energetic fields of contemporary study. This ebook provides the major 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 ideas, (including molecular dynamics, Monte Carlo simulations and ab initio molecular dynamics), atomistic concept and continuum established tools. the second one part discusses the applying of those numerical simulation instruments to rising fields similar to nanofluidics and nanomechanics. With chosen experimental effects to assist make clear theoretical strategies, this can be a self-contained ebook that might be of curiosity to researchers in a extensive diversity of disciplines, together with nanotechnology, engineering, fabrics technology and physics.

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5 eV and 5 eV [17]. 3 Fullerenes Fullerenes are the third allotrope of carbon and they form an extended family, beginning with the C60 molecule. This is a hollow cage-like molecule having a truncated icosahedral symmetry, consisting of 20 hexagonal and 12 pentagonal rings, with the pentagonal rings providing the curvature to the molecule. 7) where F, V and E are respectively the number of faces, vertices and edges of a polyhedron. To see why the C60 molecule is composed of 12 pentagons and 20 hexagons, suppose the molecule is composed of P pentagonal and H hexagonal faces.

A system is continuous if its physical properties, such as pressure, change continuously over its domain. Otherwise, it is discrete. A region is a homogeneous phase within a heterogeneous system, or just a portion of a homogeneous system. An isothermal open system is in thermal and material contact with its environment, and an isothermal closed system is in thermal contact with its environment. A closed isothermal and isobaric system is in thermal and mechanical contact with its environment. Obviously, the most general system is that which is in thermal, mechanical and material contact with its environment.

The atoms within each sheet are designated either as α atoms if they have direct neighbours in the adjacent sheets above and below, or as β atoms if they have no direct neighbours in the adjacent sheets. 421 Å. The fourth valence (2p) electrons form out-of-plane delocalised π bonds, perpendicular to the planes containing the σ bonds. The antibonding π∗ states also arise from the 2p unhybridised orbitals, but they have a higher energy than the orbitals forming the π bonding states, and are empty in a pure graphene sheet.

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Computational Physics of Carbon Nanotubes by Hashem Rafii-Tabar


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