Thermal conduction through a molecule

Buldum, Alper; Leitner, David M.; Çiraci, S.

doi:10.1209/epl/i1999-00374-9

Cited by 43 publications

(24 citation statements)

References 15 publications

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“…In refs. [178,179,180] heat flow through model molecular and nanocrystal junctions is treated using Fermion-golden rule for the rate of phonon relaxations. The Fermi-Pasta-Ulam chain is treated quantum-mechanically in ref.…”

Section: Other Treatments Of Nonlinear Effectsmentioning

confidence: 99%

Quantum thermal transport in nanostructures

2008

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In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with an introduction of the Landauer formula for ballistic thermal transport and give its derivation from scattering wave point of view. Several methods (scattering boundary condition, mode-matching, Piccard and Caroli formulas) of calculating the phonon transmission coefficients are given. The nonequilibrium Green's function (NEGF) method is reviewed and the Caroli formula is derived. We also give iterative methods and an algorithm based on a generalized eigenvalue problem for the calculation of surface Green's functions, which are starting point for an NEGF calculation. A systematic exposition for the NEGF method is presented, starting with the fundamental definitions of the Green's functions, and ending with equations of motion for the contour ordered Green's functions and Feynman diagrammatic expansion. In the later part, we discuss the treatments of nonlinear effects in heat conduction, including a phenomenological expression for the transmission, NEGF for phonon-phonon interactions, molecular dynamics (generalized Langevin) with quantum heat-baths, and electron-phonon interactions. Some new results are also shown. We also briefly review the experimental status of the thermal transport measurements in nanostructures.PACS. 05.60.Gg quantum transport -44.10.+i heat conduction -65.80.+n thermal properties of small particles, nanocrystals, and nanotubes

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Section: Other Treatments Of Nonlinear Effectsmentioning

confidence: 99%

Quantum thermal transport in nanostructures

2008

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“…The value of R(Ω q ), which is related to the decay rate of a particular mode Γ q by R q (Ω q ) = Γ q n q (Ω q , T), depends on the material parameters of the surfaces, (such as the velocity of sound of the slab v j , the energy of the particular mode, q = Ω q , and the phonon density of states of the substrates, D(Ω k )) is expressed by Buldum et al [21][22][23][24]. They performed a study of energy dissipation from a nanoparticle consisting of 14 Cu atoms to the Cu surfaces by using the above formalism.…”

Section: A Microscopic Model For Energy Dissipationmentioning

confidence: 99%

Atomic-scale study of friction and energy dissipation

Çiraci

Buldum

2003

Wear

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This paper presents an analysis of the interaction energy and various forces between two surfaces, and the microscopic study of friction. Atomic-scale simulations of dry sliding friction and boundary lubrication are based on the classical molecular dynamics (CMD) calculations using realistic empirical potentials. The dry sliding of a single metal asperity on an incommensurate substrate surface exhibits a quasi-periodic variation of the lateral force with two different stick-slip stage involving two structural transformation followed by a wear. The contact area of the asperity increases discontinuously with increasing normal force. Xe atoms placed between two atomically flat Ni surfaces screen the Ni-Ni interaction, decrease the corrugation of the potential energy as well as the friction force at submonolayer coverage. We present a phononic model of energy dissipation from an asperity to the substrates.

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“…Advances in experimental technique call for new theoretical method to predict the thermal conductance of molecular junctions. Although semiempirical or minimal model calculation is helpful to understand the underlying physics 6,7 . For a detailed quantitative study, a parameter-free, firstprinciple method is highly desirable 8 .…”

Section: Introductionmentioning

confidence: 99%

Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: A first-principles study

Wang

2008

Phys. Rev. B

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Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum chemistry software. The phonon transmission and thermal conductance are from the nonequilibrium Green's function and the mode-matching method. We find that the ballistic thermal conductance is not sensitive to the compression or stretching of the molecular junction. The terminating groups of the SWCNTs at the cutting edges only influence the thermal conductance quantitatively. The conductance of the benzene and alkane chains shows large difference. Analysis of the transmission spectrum shows that (i) the low temperature thermal conductance is mainly contributed by the SWCNT transverse acoustic modes, (ii) the degenerate phonon modes show different transmission probability due to the presence of molecular junction, (iii) the SWCNT twisting mode can hardly be transmitted by the alkane chain. As a result, the ballistic thermal conductance of alkane chains is larger than that of benzene chains below 38 K, while it is smaller at higher temperature.

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Thermal conduction through a molecule

Cited by 43 publications

References 15 publications

Quantum thermal transport in nanostructures

Quantum thermal transport in nanostructures

Atomic-scale study of friction and energy dissipation

Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: A first-principles study

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