Chenggang Li

In this work, two distinct regulation strategies—atomic doping modification and oriented external electric field (OEEF) modulation—are adopted to achieve systematic and continuous tuning of the electronic and optical properties of lithium‐doped boron clusters. First, using the Crystal Structure Analysis by Particle Swarm Optimization (CALYPSO) structural prediction algorithm combined with density functional theory (DFT), the geometric structures, electronic properties, and optical properties are systematically investigated for Li‐doped B ₈ ⁻ clusters. Structural searches reveal that the introduction of Li atoms can completely reconstruct the planar B ₈ ⁻ framework into a three‐dimensional structure with the Li atom located at the periphery of the boron ring. Based on the global minimum structures, we calculate the average binding energy, dissociation energy, second‐order energy difference, and HOMO–LUMO gap. Calculated results indicate that the umbrella‐shaped LiB ₈ ⁻ cluster with C _7v point group symmetry exhibits relatively high stability. Subsequently, charge transfer behavior is analyzed, and the photoelectron, infrared, and Raman spectra are simulated using the Multiwfn program. Second, with the global minimum structure of LiB ₈ ⁻ cluster as the research prototype, OEEFs with different directions and intensities are applied to systematically explore the variations in structural parameters, dipole moment, energy levels, charge distribution, as well as IR and Raman spectra, without altering the original geometric configuration. Results demonstrate that OEEFs enable effective and continuous regulation of multiple electronic and optical properties. This work provides new insights into dual mode property tuning and offers theoretical guidance for the design of boron‐based functional nanomaterials.

The lowest energy structures of M₂B₂₄(M = Li, Na, and K), all bond lengths are shown in Å, and B, Li, Na and K atoms are marked in orange, blue, pink and yellow, respectively.

Alzheimer’s disease (AD) is a progressive neurodegenerative disease, characterized by Amyloid-β accumulation-induced neuronal injury. Emerging evidence shows that circular RNA (circRNA) is involved in AD development. The aim of this study was to illustrate the role of circ-HUWE1 in Amyloid-β accumulation-induced neuronal injury. Quantitative real-time PCR (qPCR) or western blot was conducted for the expression analysis of circ-HUWE1, miR-433-3p, and fibroblast growth factor 7 (FGF7). In functional assays, cell viability was determined by CCK-8 assay, and cell apoptosis was examined by flow cytometry assay, the protein levels of apoptosis-related markers, and caspase1 or caspase3 activity. The release of pro-inflammatory factors was monitored by ELISA. The predicted binding relationship between miR-433-3p and circ-HUWE1 or FGF7 was validated by dual-luciferase reporter assay. We discovered that circ-HUWE1 absence alleviated Amyloid-β-induced cell viability degradation, cell apoptosis, and inflammatory responses in SK-N-SH cells. MiR-433-3p was a target of circ-HUWE1, and miR-433-3p inhibition reversed the effects of circ-HUWE1 knockdown. In addition, FGF7 was a downstream target of miR-433-3p whose function could be abolished by FGF7 reintroduction. Circ-HUWE1 positively regulated FGF7 expression via competitively targeting miR-433-3p. Moreover, circ-HUWE1 knockdown activated the WNT signaling pathway in Amyloid-β-treated SK-N-SH cells by targeting the miR-433-3p/FGF7 axis. In conclusion, circ-HUWE1 knockdown alleviates Amyloid-β-induced neuronal injury in SK-N-SH cells via miR-433-3p release-mediated FGF7 depletion.

Here, by utilizing crystal structure analysis through the particle swarm optimization (CALYPSO) structural searching method with density functional theory (DFT), we investigate the systemic structures and electronic properties of Ca₂Mg_n (n = 1–15) clusters. Structural searches found that two Ca atoms prefer to occupy the external position of magnesium-doped systems at n = 2–14. Afterward, one Ca atom begins to move from the surface into the internal of the caged skeleton at n = 15. Calculations of the average binding energy, second-order difference of energies, and HOMO–LUMO gaps indicated that the pagoda construction Ca₂Mg₈ (as the magic cluster) has higher stability. In addition, the simulated IR and Raman spectra can provide theoretical guidance for future experimental and theoretical investigation. Last, further electronic properties were determined, including the charge transfer, density of states (DOS) and bonding characteristics. We hope that our work will provide theoretical and experimental guidance for developing magnesium-based nanomaterials in the future.

Particle Swarm Optimization (CALYPSO) searching method and density functional theory (DFT) were used to study structures, electronic, and thermodynamic properties of NiB_2n^0/− (n = 7–11) clusters at the TPSSh/6‐311 + G(d) level of theory. Results found that the lowest energy structures possess a Ni atom‐centered double ring tubular boron structures, NiB₁₈^0/− except. Relative stabilities were analyzed via computing their vertical ionization potentials (VIP), vertical electronic affinity (VEA), adiabatic electronic affinity (AEA), HOMO‐LUMO gaps and hardness. The infrared spectra, Raman spectra and photoelectron spectra were computationally simulated to facilitate their experimental characterizations. At last, aromatic properties (nucleus independent chemical shift and anisotropy of the current induced density) and thermodynamic properties (enthalpy and entropy) with temperature were discussed in detail for studied systems.

Based on the Crystal structure Analysis by Particle Swarm Optimization (CALYPSO) searching method and density functional theory (DFT), theoretical studies about structures, electronic and thermodynamic properties have been investigated systematically at the TPSSh/6-311+G(d) level for NiB2n0/- (n=7-11) clusters. Results found that the lowest energy structures possess a Ni atom-centered double ring tubular boron structures, NiB180/- except. Relative stabilities were analyzed via computing their vertical ionization potentials (VIP), vertical electronic affinity (VEA), adiabatic electronic affinity (AEA), HOMO-LUMO gaps and hardness. The infrared spectra, Raman spectra and photoelectron spectra were computationally simulated to facilitate their experimental characterizations. At last, aromatic properties (Nucleus independent chemical shift) and thermodynamic properties (enthalpy and entropy) with temperature were discussed in detailed for studied systems.

Pressure induces two novel phases in MgCNi₃. One is a polar metal phase and the other possesses an enhanced hardness stemming from a robust s–s electrons interaction.

Stacking of lowest-energy structures of Fe ₂ B ₂₄ ⁻ and Co ₂ B ₂₄ ⁻ dimers.