Swapping one atom can cut heat flow through a molecule by half Swapping a single atom can fine-tune the thermal conductance of single-molecule junctions without affecting their electrical conductance, according to a study led by University of Michigan Engineering with collaborators at the University of Augsburg published in Nature Materials.

Replacing a single hydrogen atom with a heavier halogen in a molecule can reduce its thermal conductance by up to half, while leaving electrical conductance unchanged. doi.org/hbvr5f

Tuning phonon transmission via single-atom substituents - Nature Materials Atomic-level changes to molecular junctions are found to tune the thermal conductance of the junctions by a factor of two. These observations, performed using high-resolution calorimetric scanning tun...

Tuning phonon transmission via single-atom substituents

go.nature.com/4mhTt2u

Can one atom change heat flow? 🔥

In @natmater.nature.com, we from University of Augsburg & @umich.edu show how to tune thermal conductance by a factor of two at the single-molecule level.
𝗥𝗲𝗮𝗱 𝘁𝗵𝗲 𝗳𝘂𝗹𝗹 𝘀𝘁𝘂𝗱𝘆: www.nature.com/articles/s41...
𝗥𝗲𝗮𝗱 𝗽𝗿𝗲𝘀𝘀 𝗿𝗲𝗹𝗲𝗮𝘀𝗲: www.uni-augsburg.de/en/campusleb...

Revealing Molecule-Internal Mechanisms that Control Phonon Heat Transport through Single-Molecule Junctions by a Genetic Algorithm Measurements of the thermal conductance of single-molecule junctions have recently been reported. It is presently unclear how much the heat transport can be controlled through molecule-internal effects. The search for molecules with lowest and highest thermal conductance is complicated by the gigantic chemical space. Here, we describe a systematic search for molecules with a low or a high phononic thermal conductance using a genetic algorithm. Beyond individual structures of well-performing molecules, delivered by the genetic algorithm, we analyze patterns and identify the different physical and chemical mechanisms to suppress or enhance phonon heat flow. In detail, mechanisms revealed to reduce phonon transport are related to the choice of terminal linker blocks, substituents and corresponding mass disorder or destructive interference, meta couplings, and molecule-internal twist. For a high thermal conductance, the molecules should instead be rather uniform and chain-like. The identified mechanisms are systematically analyzed at different levels of theory, and their significance is classified. Our findings are expected to be important for the emerging field of molecular phononics.

Revealing Molecule-Internal Mechanisms that Control Phonon Heat Transport through Single-Molecule Junctions by a Genetic Algorithm

pubs.acs.org/doi/10.1021/...

How can we effectively control thermal conductance at the single-molecule level, especially when there is a huge chemical space to explore? Our new preprint tackles this challenge head on!

Read the full preprint here:
doi.org/10.48550/arX...

@smeraldo-alliance.bsky.social

Greetings from the APS Global Physics Summit in Anaheim, CA!
Looking forward to presenting my work on Thursday, where I'll showcase how artificial intelligence can uncover mechanisms that control phonon heat transport in nanostructures.
summit.aps.org/events/MAR-Q...
#APSSummit25

Mechanoelectric sensitivity reveals destructive quantum interference in single-molecule junctions - Nature Communications Quantum interference plays an important role in single-molecule charge transport with sharp features predicted in transmission. Here, the authors reconstruct the destructive quantum interference featu...

Mechanoelectric sensitivity reveals destructive quantum interference in single-molecule junctions by Agrait et al.

www.nature.com/articles/s41...