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Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

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Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Washington2023

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Christian Wäckerlin, Ulrich Aschauer, Xing Wang, Mehdi Heydari

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

Washington2023

Tunnel junction sensing of TATP explosive at the single-molecule level

Helena Miljkovic, Radomir Zikic

Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we ...

Cambridge2023

Character of Electronic States in the Transport Gap of Molecules on Surfaces

Klaus Kern, Abhishek Grewal

We report on scanningtunneling microscopy (STM) topographs ofindividual metal phthalocyanines (MPc) on a thin salt (NaCl) filmadsorbed on a gold substrate, at tunneling energies within the molecule'selectronic transport gap. Theoretical models of increasin ...

AMER CHEMICAL SOC2023

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

Michele Ceriotti, Jigyasa Nigam, Michael John Willatt

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

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We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

AMER CHEMICAL SOC2022

This thesis presents a combined experimental and theoretical study of the classical and quantum magnetization dynamics in single magnetic adatoms and molecules, and on the classical and quantum coherent control thereof. First, a detailed description of the ...

EPFL2021

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides

Oleg Yazyev, Artem Pulkin

Chalcogen vacancies are generally considered to be the most common point defects in transition metal dichalcogenide (TMD) semiconductors because of their low formation energy in vacuum and their frequent observation in transmission electron microscopy stud ...

Springer2019