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Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and...
Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic... -
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... -
On-surface activation of benzylic C–H bonds for the synthesis of pentagon-fus...
In this record we provide data to support our recent findings related to the fabrication of pentagon-fused graphene nanoribbons. Graphene nanoribbons (GNRs) have potential for... -
On-surface synthesis of antiaromatic and open-shell indeno[2,1-b]fluorene pol...
This record contains the experimental and computational data needed to support the work done on on-surface synthesis of conjugated polymers consisting of indeno[2,1-b]fluorene... -
Optical imaging and spectroscopy of atomically precise armchair graphene nano...
The record contains data that support the work where we report the optical imaging and absorption spectroscopy on atomically precise armchair graphene nanoribbons (GNRs) on... -
Valley-Engineering Mobilities in Two-Dimensional Materials
Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be... -
On-surface synthesis and characterization of nitrogen-substituted undecacenes
In this record, we provide the data supporting our recent results on the synthesis of nitrogen-substituted undecacene analogs. Heteroatom substitution in acenes allows to tailor... -
2‐D materials for ultrascaled field-effect transistors: one hundred candidate...
Due to their remarkable properties, single-layer 2-D materials appear as excellent candidates to extend Moore’s scaling law beyond the currently manufactured silicon FinFETs.... -
Reaction pathway towards 7-atom-wide armchair graphene nanoribbon formation a...
In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface... -
Tailoring Bond Topologies in Open-Shell Graphene Nanostructures
The data contained in this record, raw data of images and input files to reproduce calculations, support our recent report for the on-surface synthesis and characterization of... -
On-surface synthesis and characterization of super-nonazethrene
This record contains data to support the findings discussed in our recent work on the synthesis and characterization of super-nonazethrene. Beginning with the early work of Clar... -
Ab initio modeling framework for Majorana transport in 2D materials: towards ...
We present an ab initio modeling framework to simulate Majorana transport in 2D semiconducting materials, paving the way for topological qubits based on 2D nanoribbons. By... -
On‐surface synthesis of cumulene‐containing polymers via two‐step dehalogenat...
The record contains data that support our recent findings in the fabrication of cumulene containing polymers. Cumulene compounds are notoriously difficult to prepare and study... -
On-surface synthesis of unsaturated carbon nanostructures with regularly fuse...
In this record we provide data to support our recent findings for the fabrication of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon–Heptagon Pairs. Multiple... -
Observation of fractional edge excitations in nanographene spin chains
Fractionalization is a phenomenon in which strong interactions in a quantum system drive the emergence of excitations with quantum numbers that are absent in the building... -
Ab initio simulation of band-to-band tunneling FETs with single- and few-laye...
Full-band atomistic quantum transport simulations based on first principles are employed to assess the potential of band-to-band tunneling field-effect-transistors (TFETs) with... -
Topological frustration induces unconventional magnetism in a nanographene
The chemical versatility of carbon imparts manifold properties to organic compounds, where magnetism remains one of the most desirable but elusive. Polycyclic aromatic... -
Ab initio mobility of single-layer MoS2 and WS2: comparison to experiments an...
We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate monolayer MoS2 and WS2... -
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... -
On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbo...
In this record we provide data to support our recent findings on the synthesis of porphyrin-capped graphene nanoribbons. On-surface synthesis has emerged as a powerful tool for...