arXiv subjects

Luneng Zhao

Publications and source records attributed to Luneng Zhao.

5 recordsLinked to original sources

arXiv2025

From cluster to nanocrystal: the continuous evolution and critical size of copper clusters revealed by machine learning

The evolution of cluster structure with size and the critical size for the transition from cluster to nanocrystal have long been fundamental problems in nanoscience. Due to limitations of experimental technology and computational methods, the exploration of the continuous evolution of clusters towards nanocrystal is still a big challenge. Here, we proposed a machine learning force field (MLFF) that can generalize well to various copper systems ranging from small clusters to large clusters and bulk. The continuous evolution of copper clusters CuN towards nanocrystal was revealed by investigating clusters in a wide size range (7 <= N <= 17885) based on MLFF simulated annealing. For small CuN (N < 40), electron counting rule plays a major role in stability. For large CuN (N > 80), geometric magic number rule plays a dominant role and the evolution of clusters is based on the formation of more and more icosahedral shells. For medium size CuN (40 <= N <= 80), both rules contribute. The critical size from cluster to nanocrystal was calculated to be around 8000 atoms (about 6 nm in diameter). Our work terminates the long-term challenge in nanoscience, and lay the methodological foundation for subsequent research on other cluster systems.

cond-mat.mtrl-sci↗

arXiv2025

Understanding the atomically precise evolution of the miscibility of newly prepared face-centered cubic W-Cu nanoalloys and its asymmetry

According to classical Miedema theory, reducing crystals to the order of nanometer sizes might greatly modulate the mixing enthalpy of elements, thus enabling the invention of a lot of new bulk-immiscible alloys. Although numerous alloys with higher mixing enthalpies remain unexplored, this strategy is approaching its limit, as reflected by the critical diameter of recent alloys of 1.8 nm, which corresponds to ~150 atoms and hardly provides a crystalline order. Future development requires not only even smaller atomic-scale control but also a new surface energy-saving mechanism. Here, we report the formation of W-Cu nanoalloys with a very large miscibility gap in the bulk via the use of an atomically size-selected cluster beam source as an example. The face-centered cubic (FCC) structure was demonstrated through electron diffraction, which indicated a lattice constant of 3.88{\AA} for W0.85Cu0.15 nanoalloys (~2280 atoms). In this comprehensive study that covers a large parameter space of W/Cu compositions and numbers of atoms, an asymmetric miscibility nanophase diagram in which W-rich compositions favor mixing and the critical size is approximately 6000 atoms, which far exceeds the approximately tens of atoms predicted via classical theory, was obtained for the first time. Density functional theory (DFT) calculations revealed a mutual strain-induced mechanism that simultaneously lowers the surface energies while reducing the size to the atomic scale. This approach paves the way for the development of new high-performance nonequilibrium phase alloys.

cond-mat.mtrl-sci↗

arXiv2025

Preferred Synthesis of Armchair Transition Metal Dichalcogenide Nanotubes

In this work, we present the synthesis of transition-metal dichalcogenide (TMDC) nanotubes with a preferred chiral angle. SnS2, MoS2, and WS2 are formed with high yield and structural purity inside the channels of boron nitride nanotubes. Atomic-resolution imaging, nano-area electron diffraction, and Circular Dichroism spectroscopy reveal that these synthesized TMDC nanotubes prefer to have an armchair configuration, with a probability up to 84%. Density functional theory reveals a negligible difference in the formation energy between armchair and zigzag nanotubes, suggesting that the chirality preference does not originate from the differences in structural stability. However, a detailed TEM investigation revealed that these TMDC nanotubes formed via a transition state of nanoribbons, and these nanoribbons are energetically more stable in a zigzag configuration. Subsequent machine learning potential molecular dynamics simulations verify that zigzag nanoribbons do roll up to form an armchair SnS2 nanotubes. Finally, this "zigzag nanoribbon to armchair nanotube" transition process is directly observed in real time by in-situ transmission electron microscopy. This work demonstrates the first, but likely general, experimental strategy for synthesizing chirality-preferred TMDC nanotubes.

cond-mat.mtrl-sci↗

arXiv2024

Intermediates of Forming Transition Metal Dichalcogenide Heterostructures Revealed by Machine Learning Simulations

Two-dimensional (2D) transition metal dichalcogenide (TMD) van der Waals heterostructures (vdWHs) hold promise for high-performance electronics, but their large-scale synthesis remains limited by size constraints and alloying contaminations. Recently, a two-step vapor deposition method was reported for growing wafer-size TMD vdWHs with minimal impurities. In this study, we develop a machine learning potential (MLP) that accurately captures the atomic-scale dynamic growth process of bilayer MoS$_2$/WS$_2$ vdWHs under feasible growth conditions. Our simulations uncover a crucial metastable SMMS (M = Mo or W) intermediate structure that facilitates metal atom swap and alloying. Eliminating the alloying contamination requires preventing the embedding of bare metal atoms. The results also show that the SMMS structure exhibits favourable electronic properties and emerges as a low Schottky barrier contact electrode for MoS$_2$ field-effect transistors (FETs).

cond-mat.mtrl-sci↗

arXiv2023

Stability and superconductivity of freestanding two-dimensional transition metal boridene: M4/3B2

The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was realized in experiments (Science 2021, 373, 801). Here, the 2D monolayer freestanding Mo4/3B2is evidenced to be thermodynamically stable. Through electronic structure, phonon spectrum and electron-phonon coupling, monolayer Mo4/3B2 is found to be an intrinsic phonon-mediated superconductor. The superconducting transition temperature (Tc) is determined to be 4.06 K by the McMillian-Allen-Dynes formula. Remarkably, the Tc of monolayer Mo4/3B2 can be increased to 6.78 K with an appropriate biaxial tensile strain (+5%). Moreover, we predict that other transition metal replacing Mo atoms is also stable and retaining the superconductivity. Such as monolayer W4/3B2 is also a superconductor with the Tc of 2.37 K. Our research results enrich the database of 2D monolayer superconductors and boron-related formed materials science.

cond-mat.supr-con↗