Materials informatics for self-assembly of functionalized organic precursors on metal surfaces

Abstract

Bottom-up fabrication via on-surface molecular self-assembly is a way to create defect-free, low-dimensional nanomaterials. For bottom-up fabrication to succeed, precursor molecules which correctly assemble into the target structure must be first identified. Here we present an informatics technique which connects self-assembled structures with particular chemical properties of the precursor molecules. Application of this method produces a visual output (a dendrogram) that functions much like the periodic table, but whereas the periodic table puts atoms into categories according to the way in which they bond to each other, the dendrogram put molecules into categories according to the way in which they arrange in a self-assembled structure. By applying this method to the case of functionalized bianthracene precursors adsorbed to copper(111), we identify the functional groups needed to assemble one-dimensional chains, two-dimensional tilings, and other shapes. This methodology can therefore help to identify appropriate precursor molecules for forming target nanomaterials via bottom-up fabrication.

Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

“…The PAW potentials generated with the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) were used. The van der Waals (vdW) forces were taken into account by using the rev-vdW-DF2 functional, − which has been proven accurate in predicting the structure and energetics of a variety of systems, including those with dominant vdW bonding. − The plane wave cutoff was set to 700 eV. Calculations of gas-phase molecules/complexes were performed in a 20 × 20 × 20 Å 3 cubic box.…”

Single-Molecule-Based Electroluminescent Device as Future White Light Source

“…Supramolecular chemistry pertains to the study of weak noncovalent interactions, which includes molecular systems with hydrogen bonding networks, metal coordination chemistry, electrostatic forces, hydrophobic effects, van der Waals forces, and π–π interactions. − Owing to their superior features such as molecular recognition, folding, molecular self-assembly, and host–guest interactions, supramolecular networks have bright prospects for use in the design of efficient luminescent materials. − Considerable effort has been made to investigate the optoelectronic properties of supramolecular arrays. , Charge-transfer pathways have been identified in supramolecular nanostructural molecules formed by the self-organization of conjugated organic and metal–organic molecules on a metallic surface. − Metal nanoclusters with thiolate outer shells have been reported to be highly luminescent materials through metal–ligand charge-transfer emission. , The use of transition-metal centers and conjugated organic molecules in the formation of nanoscale supramolecular arrays has evolved into one of the major strategies for controlling luminescence properties. − …”

A thermal activated and differential self-calibrated flexible epidermal biomicrofluidic device for wearable accurate blood glucose monitoring

“…The flexible electrical components of the biomicrofluidic system include the ISF EE pair, glucose sensor, differential Na + sensor, heating wire, and temperature sensor. Specifically, because of the small size of the WE and the temperature tolerance of the flexible substrate, traditional methods such as chemical vapor deposition (29), sputtering (30), and self-assembly (31) are difficult to be used to facilely modify nanomaterials onto the set small positions; therefore, we used inkjet printing to construct the 3D nanostructure on the WE surface. This type of micromanufacturing technology enables maskless direct writing of nanomaterials at set positions and is thus beneficial for modification of tiny areas.…”