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Nanostructured tungsten is being investigated for use as a plasma-facing material in the nuclear industry, due to the possibility of self-healing of radiation-induced defects by the high grain boundary content. Here, a machine-learning interatomic potential is used to investigate the early stages of this process.

A computationally efficient description of ice-water systems at the mesoscopic scale is challenging due to system size and timescale limitations. Here the authors develop a machine-learned coarse-grained water model to elucidate the ice nucleation process much more efficiently than previous models.

Reinforcement learning algorithms are emerging as powerful machine learning approaches. This paper introduces a novel machine-learning approach for learning in continuous action space and applies this strategy to the generation of high dimensional potential models for a wide variety of materials.

Tailoring the thermal conductivity of nanostructured materials is a fundamental challenge for nano- and microelectronics heat management. It is now demonstrated how to modify the thermal conductivity of SiGe by engineering nanodot inclusions in regions as short as 15 nm. A similar approach could used on other materials, extending the range of thermal conductivities available.

The magnetic state of a thin film of iron can be controlled by an electric field, demonstrating that high-density non-volatile information storage in metals is possible.

Translating high-resolution imaging methods to the curved organic surface of a nanoparticle has been challenging. Here, the authors are able to spatially resolve the sub-molecular surface details of a silver nanocluster by comparing scanning tunneling microscopy images and simulated topography data through a pattern recognition algorithm.

Excited state dynamics of alloyed quantum dots differ from that of binary quantum dots. Here, the authors use femtosecond spectroscopy and theoretical calculations to show that alloying tunes relaxation dynamics separately from traditional optical properties of quantum dots.

Integrated scanning probe techniques in combination with first-principles theory unveil the crystallization of electron polarons into quasi-one-dimensional polaron superlattices in individual polypentacene molecules.

Conventional theories for interfacial thermal transport are derived from bulk phonon properties. Here, the authors report experimental observation of interfacial phonon modes localized at interfaces, changing how interfacial thermal transport should be understood.

A terahertz field exceeding 1 V nm⁻¹ induced a structural phase transition in the top atomic layer of a bulk WTe₂ crystal. Differential imaging revealed a surface shift of 7 ± 3 pm and an electronic signature consistent with a topological phase transition.

Creating magnetic order in non-magnetic materials is a long-standing goal. In this article, through density-functional calculations, the authors show that silicon surfaces with adsorbed gold atoms can become magnetic due to ordering of the spins of atoms at the step edges, paving the way towards new materials for spintronics.

A key step in the on-surface synthesis of graphene nanoribbons is thermal annealing of polymer precursors on a metal substrate. Here, Maet al. decouple the cyclodehydrogenation reaction from the catalytic metal substrate and grow graphene nanoribbons by injecting charges at molecular sites.

Similarly to graphene, attempts to fabricate phosphorene by epitaxy or starting from a few layers of bulk black phosphorus have failed so far. Here, the authors present a controllable bottom-up approach to grow atomically thin, crystalline 1D flat phosphorus chains on a Ag(111) substrate.

Polyaromatic hydrocarbons can be precisely manipulated to yield ever more complex and discrete graphene analogs, such as nanographenes. Here, the authors use azomethine ylide homocoupling to insert an antiaromatic pyrazine ring into the core of a nanographene, and characterize the molecule’s unique electronic character.

Graphene oxide produced via the standard Hummers method possesses a high degree of chemical inhomogeneity and limited reversibility. Now, it has been shown that an alternative ultra-high-vacuum approach for oxidizing epitaxial graphene yields uniform epoxy functionalization with thermal reversibility at temperatures as low as 260 °C.

Heterojunctions of two-dimensional materials are used to design electronic and optoelectronic devices. Here, the authors show that zigzag terraces between monolayers and bilayers form atomically sharp type-I heterojunctions, resulting in a wire-like interface both in WSe₂ and in MoSe₂.

Achieving unit-by-unit isomerization within a molecular array poses a significant challenge in chemistry. Here, the authors demonstrate tip-induced stereoisomerization of dehydroazulene and diradical units in three-dimensional organometallic compounds on Ag(111).

Technical difficulties have so far limited the application of high-resolution secondary-electron microscopy in imaging surface structures. Here, the authors report a successful determination of surface reconstruction of strontium titanate, using the secondary-electron microscopy along with other techniques.

An adsorbate motor that moves unidirectionally on a copper surface is achieved by inducing intramolecular hydrogen transfer in a single molecule.

Orbital order that does not break the overall crystal lattice symmetry is difficult to observe. Here, the authors use scanning tunneling microscopy on the superconductor CeCoIn₅ to detect a signature of the orbital order in quasiparticle interference which is enhanced in the superconducting state, as predicted theoretically.

Incorporating silicon into organic molecules and materials leads to interesting changes in electronic structure and properties; silabenzenes are attractive species for this purpose, but their high reactivity in solution poses challenges. Now, 1D and 2D covalent organic frameworks featuring disilabenzene rings (C₄Si₂) as linkers have been prepared by reacting silicon atoms and polyaromatic hydrocarbon precursors on a Au(111) surface.

Theory suggests that the anatase (001) surface is the most catalytically reactive of all the crystal facets of titanium dioxide. Wang et al.show that the active sites are four-coordinated titanium states and in their absence this surface is even inert for water adsorption at room temperature.

Understanding the mechanism of formation of solid-state spin defects underpins their future applications in quantum technologies. Here, the authors use a combination of ab initio molecular dynamics, enhanced sampling, and density functional theory to clarify the formation process of spin defects in silicon carbide.

Operando scanning tunneling microscopy under near-industrial conditions and density functional theory demonstrate that CH3SH hydrodesulfurization occurs via a new methyl transfer pathway on the Co-substituted S edges of a CoMoS model catalyst.

Surface-supported metalorganics promise the best of homogenous and heterogeneous catalysts. Here the authors show that small molecules bind to an iron-terpyridine site on silver via surface bound intermediates by following molecules one at a time.

The efficiency of a catalyst relies on the stability of intermediates on its surface. Here, the authors find that van der Waals interactions between acetate adsorbates on Au(110) provide a small but necessary energy contribution to stabilize the acetate and drive restructuring of the Au surface.

On-surface dehydrogenative bond formation between sp³-hybridized carbon atoms usually requires high temperatures. Now, it has been shown that the higher homologue, silicon, can undergo dehydrogenative polymerization at room temperature on metal surfaces. This process creates well-ordered structures on Au(111) and Cu(111), with different stereoselectivity depending on the metal.

Extending the π‐conjugation of phthalocyanine dyes, while synthetically challenging, has the potential to produce desirable new molecular materials. Here, the authors use a templated on‐surface approach to synthesize several extended phthalocyanine derivatives from the same building block, including a lanthanide superphthalocyanine and an open‐chain polycyanine.

Here, moiré superlattices generated by twisted insulating crystals of hexagonal boron nitride are shown to have a ferroelectric-like character, attributed to strain-induced polarized dipoles formed by pairs of interfacial boron and nitrogen atoms that create bilayer-thick ferroelectric domains.

Transition-metal atoms deposited on metal surfaces exhibit zero bias anomalies, which have been detected by scanning tunnelling spectroscopy and are commonly attributed to Kondo resonances. Here the authors explain the zero-bias anomalies in terms of gapped spin-excitations in contrast to Kondo resonances, which reproduce well the experiments.

PtSe₂ and CuSe monolayers obtained by selenization of a metal substrate are shown to intrinsically form periodic patterns by varying the amount of Se atoms deposited. These patterns are used for the localized absorption of molecules and nanoclusters.

Interactions between qubits and defect-related two-level systems in superconducting qubit devices are a major source of noise fluctuations that hinder error-mitigation performance. Here, the authors experimentally show that modulating this interaction can reduce noise fluctuation and improve error mitigation performance.

Resolving the surface structure and chemistry of oxides such as strontium titanate has so far proved difficult. Rings of six or eight corner-sharing TiO₄ tetrahedra and a homologous series of surface reconstructions for SrTiO₃(110) are now predicted.