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Course CH4 at the 19th Jyväskylä Summer School
Carbon nanomaterials: From theory to applications
Jyväskylä, Finland
August 5 - 12, 2009
Program of the Course
- Introduction to Carbon Nanostructures
- How It All Began: Synthesis of carbon buckyballs
- List of stable carbon allotropes extended:
diamond, graphite, graphene, fullerenes, metalofullerenes,
solid C60, bucky onions, nanotubes, nanocones
- Challenging problems:
- Dynamics of formation and destruction of nanocarbons
- Static stability of carbon nanostructures
- Stability of fullerenes under static pressure
- Stability of fullerenes in collisions
- Stability of fullerenes at high temperatures
- Superconductivity of doped solid C60
- Static polarizability of fullerenes
- Optical properties of fullerenes
- Fullerene structures:
From Leonardo da Vinci to the Geodesic Dome
- Euler's Theorem and its application to fullerenes
- Basic facts about graphite as building motif of fullerenes
- Theoretical Tools
- Molecular dynamics for different thermodynamic ensembles
- Basics of electronic structure and total energy calculations
- Continuum elasticity theory:
Fullerenes as deformed graphite
- Density functional theory:
The Limping Rolls-Royce
- Parameterized Linear Combination of
Atomic Orbitals (LCAO) approach:
Strengths and Limitations
Finite carbon structures: From chains to fullerenes
- Equilibrium geometry of carbon clusters
- Small carbon clusters: Chains, rings, fullerenes
- Entropy and finite temperature effects on structures
- Stability of solid C60 under compression
- Relative stability of fullerenes:
Deformation of graphite
- Multi-wall fullerenes: Transition to graphite
- Genealogy of fullerenes
- Atoms in a Cage: Endohedral fullerene complexes
- Stability of donor and acceptor complexes
- Dynamics of endohedral fullerenes: Roll, rattle and shake
- Collision dynamics of fullerenes
- C60-C240 collisions
at various energies (
movies)
- Slow equilibration in nanostructures:
A surprise that should not be one
- Melting transition in fullerenes
- Do fullerenes undergo a melting phase transition?
- Signatures of different "phases"
- Conductivity and superconductivity of the doped
C60 solid
- C60 as a molecular solid
- Jahn-Teller effect and electron-phonon coupling
- Electronic versus phonon coupling mechanism:
The One-Hat-Fits-All theory and its breakdown
- Giant static polarizability of fullerenes:
Fact or artifact?
- Dynamic polarizability of fullerenes
- Collective dipole excitations in C60
- Dynamic multipole excitations in fullerenes
- Inelastic electron scattering: No selection rules
- What have we learned about fullerenes?
- Nothing new since graphite?
- Exciting prospects: Use of fullerenes
in hybrid structures
Infinite carbon structures: From graphene to nanotubes
- Introduction to Nanotubes
- Nanotubes: From an overlooked by-product
of fullerenes to a super-star
- Tubular carbon allotropes: single-wall nanotubes,
multi-wall nanotubes, ropes=bundled nanotubes
- Challenging problems:
- Isomer selectivity during synthesis
- Equilibrium structures
- Stability of nanotubes under extreme conditions:
- Morphology of Graphene and Nanotubes
- From a graphene sheet to a nanotube
- Achiral and chiral nanotubes; single-wall, multi-wall,
and bundled nanotubes; zigzag and armchair nanotubes
- Euler's Theorem in cylindrical and defective nanotubes
- Production Techniques of Nanotubes
- Carbon arc bulk synthesis in presence and absence of
catalysts
- High-purity material (bucky paper) production using
Pulsed Laser Vaporization (PLV) of pure and doped graphite
- High-pressure CO conversion (HIPCO) nanotube synthesis
based on Boudoir reaction
- Chemical Vapor Deposition (CVD) synthesis of
aligned nanotube films
- Growth of Single-Wall Nanotubes
- Experimental puzzles: high yield,
universality of diameter, role of metal catalyst
- Key question: shape of baby-tube?
- Application of continuum elasticity theory to nanotubes
- Tube diameter optimization in a finite system
- Continuous growth by addition of carbon an the
open edge
- Role of metal catalyst: scooter or policeman?
- Termination of growth
- Growth of Multi-Wall Nanotubes
- Experimental puzzles: aspect ratio, perfection,
chemical inertness
- Key question: independent or concerted growth?
- Consequences of the lip-lip interaction
- Equilibrium structure of double-wall nanotubes
- Structure stability at the growing edge
- Termination by a multi-walled dome
- Genealogy of Fullerenes and Nanotubes Revisited
- Nanotube stability and decay at high temperatures
- Thermal stability/melting point similar to
fullerenes and graphite
- Decay at high temperatures:
Transition to 1D structures at the edge (
movie).
- Nanotube stability and decay under high mechanical stress
- Unusually high Young's modulus
- Simulated cutting of a nanotube (movie).
- Nanotube stability and decay in strong electric fields
- Experimental puzzles: high stability,
large emission current,
discrete fluctuations in the emission current
- Key question: Microscopic structure at the tip?
- Decay by unravelling atomic wires
Structural and Electronic Properties of Graphene,
Fullerenes and Nanotubes
- Interplay between geometry and electronic structure
- Electronic structure of graphene and graphite as building block
of nanotubes
- Structural changes in free-standing and interacting
nanotubes: Librations, rotations, twistons
- Effect of inter-tube interactions on
the electronic structure
- Structure and dynamics of interacting tubes
- Equilibrium structure of nanotube ropes
- Inter-tube interactions and orientational ordering
- Orientational dislocations in frustrated
twisted, interacting tubes
- Mapping on a lattice gas of twistons
- Orientational melting of tubes
- Electronic structure of nanotubes
- Ignoring atomic positions: The layered jellium model
- Effect of chirality and discrete atoms:
Conducting versus insulating nanotubes
- Band structure of metallic carbon nanotubes:
dominant contribution of two pp-pi bands at EF
- Band structure of interacting metallic nanotubes:
The fatal touch that opens a gap
- Density of states of isolated and interacting
metallic nanotubes: Van Hove singularities and pseudogaps
- Effect of doping on conductivity
- Dipole response of nanotubes:
no surprises since fullerenes and graphite
Application of Carbon Nanotubes
- Harnessing field enhancement: Flat-panel displays
- Harnessing tensile strength: Nano-velcro
- Controversy about Hydrogen Storage
Summary and Conclusions
- Nanotubes as a unique self-assembling system
- Unusual properties: stability, thermal,
electric conductance
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