Interfacial Thermal Conductance of Thiolate-Protected Gold Nanospheres

Abstract

Molecular dynamics simulations of thiolate-protected and solvated gold nanoparticles were carried out in the presence of a non-equilibrium heat flux between the solvent and the core of the particle. The interfacial thermal conductance ($G$) was computed for these interfaces, and the behavior of the thermal conductance was studied as a function of particle size, ligand flexibility, and ligand chain length. In all cases, thermal conductance of the ligand-protected particles was higher than the bare metal-solvent interface. A number of mechanisms for the enhanced conductance were investigated, including thiolate-driven corrugation of the metal surface, solvent ordering at the interface, solvent-ligand interpenetration, and ligand ordering relative to the particle surface. Only the smallest particles exhibited significant corrugation. All ligands permitted substantial solvent-ligand interpenetration, and ligand chain length has a significant influence on the orientational ordering of interfacial solvent. Solvent-ligand vibrational overlap, particularly in the low frequency range ($<80{\mathrm{cm}}^{-1}$) was significantly altered by ligand rigidity, and had direct influence on the interfacial thermal conductance.

References in corpus (1)

• Interfacial Thermal Conductance of Thiolate-Protected Gold Nanospheres

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