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On-surface synthesis of oligo(indenoindene)
In this record we provide data to support our recent work on the synthesis of oligo(indenoindene). Fully conjugated ladder polymers (CLP) possess unique optical and electronic... -
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... -
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... -
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... -
Large-cavity coronoids with different inner and outer edge structures
Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our... -
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag ...
In this record we provide data to support our recent findings for the magnetic properties of rhombus-shaped nanographenes. Nanographenes with zigzag edges are predicted to... -
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... -
Collective all‐carbon magnetism in triangulene dimers
This record contain data to support the result we published in the work "Collective All‐Carbon Magnetism in Triangulene Dimers". Triangular zigzag nanographenes, such as... -
Smart local orbitals for efficient calculations within density functional the...
The record contains data to support our research findings regarding the development of a novel method for deriving localized basis sets in the projector augmented wave... -
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... -
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... -
On-surface synthesis of polyazulene with 2,6-connectivity
Azulene, the smallest neutral nonalternant aromatic hydrocarbon, serves not only as a prototype for fundamental studies but also as a versatile building block for functional... -
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... -
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... -
Band gap of atomically precise graphene nanoribbons as a function of ribbon l...
The record contains the theoretical data supporting a recent publication where we discuss the band gap of finite armchair graphene nanoribbons with a width of seven rows of... -
Synthesis and characterization of [7]triangulene
In this record we provide data to support our recent findings related to the fabrication of [7]triangulene. Triangulene and its π-extended homologues constitute non-Kekulé... -
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... -
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... -
Electron transport through metal/MoS2 interfaces: edge- or area-dependent pro...
In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like... -
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...
