Heavy Solution for Molecular Thermal Management: Phonon Transport Suppression with Heavy Atoms.

ABSTRACT: Thermal management in molecular systems presents challenges that require a deeper understanding of phonon transport, an essential aspect of heat conduction in single-molecule junctions. Our work introduces the use of heavy atoms as a strategy for suppressing phonon transport in organic molecules. Starting with a one-dimensional (1D) force-constant model and density functional theory calculations of model chemical systems, we illustrate how increasing the mass of a central atom affects phonon transmission and conductance. Following this, we turned our attention to the chemically accessible systems of metallapolyynes and extended metal atom chains (EMACs). Our findings suggest that several of the studied EMACs exhibit thermal conductance either near or below a recently proposed threshold of

SUBMITTER: Bro-Jorgensen W 

PROVIDER: S-EPMC11950860 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature