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Searching for the thinnest metallic wire
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique... -
Searching for the thinnest metallic wire
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique... -
On-site and inter-site Hubbard corrections in magnetic monolayers: The case o...
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the... -
Relative abundance of Z2 topological order in exfoliable two-dimensional insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Asymmetric elimination reaction on chiral metal surfaces
The production of enantiopure materials and molecules is of uttermost relevance in research and industry in numerous contexts, ranging from non-linear optics to asymmetric... -
Ab initio modeling of thermal transport through van der Waals materials
An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal... -
Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[b...
In a recent work, we demonstrated the bottom-up on-surface synthesis of poly(para-dibenzo[bc,kl]-coronenylene) , a zigzag edge-encased analog of poly(para-phenylene), and its... -
Negatively-curved warped nanographene self-assembled on metal surfaces
In this work we characterize a conjugated polycyclic hydrocarbon containing multiple nonbenzenoid rings and exhibiting negative curvature—the warped nanographene C80H30. The... -
Electron-phonon calculations using a wannier-based supercell approach: applic...
We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited... -
On-surface synthesis of non-benzenoid nanographenes by oxidative ring-closure...
In this record we provide data supporting our recent results discussed in the fabrication of non-benzenoid nanographenes. Nanographenes (NGs) have gained increasing attention... -
On-surface activation of benzylic C-H bonds for the synthesis of pentagon-fus...
In the record we provide the inputs and outputs for the calculations that support our recent results in the synthesis of pentagon-fused graphene nanoribbons (GNRs). GNRs have... -
Massive Dirac fermion behavior in a low bandgap graphene nanoribbon near a to...
Graphene nanoribbons (GNRs) have attracted much interest due to their largely modifiable electronic properties. Manifestation of these properties requires atomically precise... -
Prediction of phonon-mediated superconductivity with high critical temperatur...
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of... -
Synthesis and Characterization of π-Extended Triangulene
In a recent work, we reported a combined in-solution and on-surface synthesis of π-extended triangulene, a non-Kekulé nanographene with the structural formula C33H15, consisting... -
Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag e...
In this record we provide data supporting our recent work on coupled spin states in armchair nanoribbons. Exact positioning of sublattice imbalanced nanostructures in graphene... -
Overcoming steric hindrance in aryl-aryl homocoupling via on-surface copolyme...
On‐surface synthesis is a unique tool for growing low‐dimensional carbon nanomaterials with precise structural control down to the atomic level. One of the most applied... -
On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents
In this record we provide the data to support our recent finding on surface catalyzed cycloaromatization. Immobilization of organic building blocks on metal surfaces and their...
