The discovery of the metallo-borospherene La3B18- has aroused significant interest in lanthanide-boride nanoclusters. Here, geodesic truncated dodecahedron La12B60 structure has been proposed based on density functional theory. The HOMO-LUMO gap is 1.10 eV, demonstrating good chemical inertness. Ab initio molecular dynamics (AIMD) simulations indicate that La12B60 structure can be well-kept at 1100 K. The investigation of hydrogen adsorption property shows that structural surface contains multiple potential adsorption sites capable of accommodating hydrogen molecules. The adsorbed 77 H2 molecules are distributed in layers around the structure, with a hydrogen storage capacity of 6.65 wt%, surpassing the 5.6 wt% capacity reported for La3B18-18 H2 systems. The calculated average adsorption energy is -0.254 eV/H2 in the desirable binding energy range. The Gibbs energy of adsorption (Es) for the La12B60-36 H2 and La12B60-77 H2 systems indicate that at both 250 K and 300 K, the Es is negative across all pressure conditions (1-50 atm), suggesting effective adsorption of H2 molecules within this temperature range. This behavior aligns with the DOE targets under moderate pressure and ambient temperature conditions.

Recent experimental discoveries of metallo-borospherenes, La3B18-/Tb3B18-, revealed boron's capacity to form fullerene-like cage architectures, representing a significant advance in metallo-borospherene chemistry. Inspired by these findings, highly symmetric cage-like structures, M6M8B60 (M = Y, La, and Lu), have been proposed via first-principles calculations, where metal atoms are embedded on the cage surface. The M6M8B60 cage, unlike the La3B18-/Tb3B18- clusters, are constructed via a mixed-unit, topology-driven strategy involving six M©B8 and eight M©B9 motifs. This design does not represent a simple size expansion from smaller boron cages, but instead establishes a new cage topology featuring a larger cavity, higher symmetry, and a highly delocalized multi-center bonding network. Binary system investigations further reveal negligible electronic overlap between neighboring M6M8B60 units, confirming that each cluster can maintain its molecular integrity and exist as a stable, independent entity. Electronic structure analysis uncovers 111 uniformly distributed multi-center two-electron bonds, which underpin the exceptional stability and delocalized bonding characteristics of these metallo-borospherenes. Moreover, the robust cage of Y6Y8B60 provides a versatile host for encapsulating various atoms and small molecules (Eu, CH4, CO, H2, and HF). Encapsulation of the Eu atom notably modulates the cage's properties, yielding the endohedral complex Eu@Y6Y8B60 (Isomer I) with a magnetic moment of 7μB localized on the Eu center. The electrostatic interaction and weakly bound Eu-cage interaction highlight the tunable host-guest behavior of this system. These results expand the structural and electronic diversity of metallo-borospherenes and provide valuable insights into designing large, multifunctional boron-based nanocages with tailored electronic and magnetic properties.

The efficiency of silicon solar cells gradually decreases in various environments, with humidity being a key factor contributing to this decline through moisture-induced degradation (MID) involving multiple mechanisms including encapsulant hydrolysis and metal ion migration. Among these mechanisms, the role of water-derived hydrogen and oxygen interstitial defects represents an underexplored yet fundamental degradation pathway. This study employs density functional theory and quantum transport theory to investigate hydrogen and oxygen interstitial defects as a novel perspective for understanding MID mechanisms. Results reveal that neutral hydrogen interstitials at bond-center sites exhibit low diffusion barriers (0.96 eV) and act as deep-level recombination centers, while oxygen interstitials face higher diffusion barriers (2.2 eV) with limited trapping capability. Device simulations demonstrate that hydrogen defects cause substantially more pronounced photovoltaic current degradation through enhanced non-radiative recombination. Critically, under humid conditions, hydrogen from water molecules readily penetrates silicon lattices forming active recombination centers, while oxygen incorporation remains kinetically limited with negligible impact. This interstitial defect perspective provides novel understanding of MID mechanisms, explaining why moisture exposure primarily degrades silicon solar cells through hydrogen rather than oxygen incorporation, offering fundamental insights for developing targeted mitigation strategies.

Boron's inherent electron deficiency drives its aggregation into versatile structures, forming the basis for diverse allotropes. The B12icosahedron serves as an essential building block for solid boron but, when isolated, suffers from electronic frustration associated with unsatisfied bonding requirements. As a regulatory environment to resolve this frustration, large boron clusters tend to form core-shell structures. This review establishes an evolutionary roadmap for the 'House' of icosahedral B12, providing a crucial missing link between 0D molecular seeds and 3D condensed phases. We summarize recent experimental and theoretical advances, focusing on structural characteristics and functionalities of clusters such as B54, the experimentally validated B56-, and larger clusters including B80and B92. Furthermore, we discuss the 'anchor effect' of B12-acting as a structural and electronic template-in derived systems (B12@M20A12(M=Li, Ca, Mg, Al;A=B, C, N, Al) and B12@Ca14) for hydrogen storage, highlighting their potential to inhibit metal aggregation. Challenges in the field and prospects for future development are also discussed.

Two typical deltoidal hexecontahedron-like gold carbide clusters of Au30N20C60 and Au30C20C60 cages have been constructed under BP86/6-31 g(d) for C, N atoms and BP86/def2-TZVPP for Au atoms in this work. No imaginary frequencies have been found in the vibrational frequency analysis for Au30N20C60 and Au30C20C60 cages. The simulated IR and Raman spectrum may also provide theoretical basis for further exploration. Molecular dynamics simulations show that the highest temperature at which Au30N20C60 maintains its original configuration and subunits after 20 ps NVT MD simulations is 1200 K, which is significantly higher than the 900 K observed for Au30C20C60, indicating that the doped N atoms enhance the thermodynamic stability of gold-carbide clusters. The electronic properties of Au30N20C60 has been discussed via density of states, electron density, and adaptive natural density partitioning, which can clearly explain its electronic behavior.

Recent photoelectron spectroscopy of B_80^- was interpreted in terms of a fullerene-like cage structure. During our systematic investigation of medium-sized boron clusters, we identified a D_3h-symmetric bilayer isomer whose simulated photoelectron spectrum reproduces the principal features of the experimental photoelectron spectrum within 0.04 eV. The bilayer is energetically competitive with previously proposed structures and remains dynamically stable up to 1400 K according to ab initio molecular dynamics and vibrational analyses. Its electronic structure exhibits a 0.72 eV HOMO-LUMO gap and strong interlayer aromaticity, reflected by a NICS(0) value of -44.3 ppm in the interlayer B-B bonding region. These findings reveal a stable bilayer motif in the B_80 energy landscape and support its viability as a possible alternative structural assignment for the experimentally observed B_80^-.

Using first-principles calculations, this study unveils a spherically aromatic core-shell B12@B80 structure featuring a B12 icosahedral core, which is the smallest complete coating icosahedral B12 core-shell Bn cluster to date. Detailed orbital and bonding analyses reveal that the icosahedral B12 core exhibits prominent superatomic behavior with the electronic configuration 1S21P61D101F8.

Deep ultraviolet (UV) nonlinear optical (NLO) crystals are important optoelectronic materials in high-tech applications. How to effectively design a noncentrosymmetric (NCS) structure, which is the rigorous prerequisite for second-order NLO crystals, remains a great challenge. Introducing chiral methylpiperazine into phosphates achieved two polar phosphates, R- and S-(C5H14N2)(HPO4)·H2O. The chiral units not only serve as structure-directing agents for generating NCS structures but also do not have a negative impact on UV absorption, making the phosphates maintain short absorption edges below 200 nm. They also exhibit moderate NLO activities of ∼0.5/0.6 KH2PO4 (KDP). Hirshfeld-surface analysis reveals that hydrogen-bonding along with Coulomb interactions rivet the crystallization of the units in the polar space group. Dipole moment calculations confirm the direction of macroscopic polarization. The first-principles calculations indicate that the optical properties mainly originate from the synergistic interaction of inorganic and organic units. This study will provide useful insights into the targeted design of NCS optical materials.

Metal-decorated fullerenes have garnered increasing attention due to their captivating configurations and novel properties, particularly their unique magnetic characteristics. In this work, the magnetic M12C80 clusters (M = Mo, W) have been thoroughly investigated, alongside their structural and electronic properties. Density functional theory calculations reveal that these clusters exhibit high stability with I-symmetry, resembling the configuration of a Catalan pentagon hexahedron. Analysis of the electronic structure indicates that the magnetic moments primarily originate from the d-electrons of the transition metal atoms (Mo, W), resulting in a total magnetic moment of 18 mu B for each cluster. This study expands the repertoire of metal-doped fullerene structures and provides valuable insights into the design of novel magnetic fullerene-like materials.

Metallo-borospherenes, a rapidly evolving class of boron-based nanostructures, exhibit intriguing diversity in both geometric architectures and electronic properties. Recently, the experimental identification of the D3h-symmetric Ln3B18- (Ln = La, Tb) clusters marked a significant milestone in this emerging field. In this study, a new family of metallo-borospherenes M12B60 (M = Y, Lu) was predicted using first-principles calculations. Ab initio molecular dynamics simulations and vibrational frequency analyses confirm their thermodynamic and kinetic stability. Detailed bonding analysis reveals the presence of 108 delocalized multi-center two-electron bonds within the cage, accompanied by pronounced aromatic character, which collectively account for their exceptional stability. Notably, the Y12B60 cage exhibits potential as a promising hydrogen storage material. Its curved surface provides multiple favorable adsorption sites, enabling H2 molecules to form layered distributions. The Y12B60 cage can adsorb up to 89 H2 molecules with an average adsorption energy of -0.201 eV per H2, corresponding to a gravimetric density of 9.44 wt%, meeting practical adsorption requirements. Ab initio molecular dynamics simulations further validate the structural robustness and adsorption capacity of Y12B60 under near-ambient conditions, underscoring its promise for reversible hydrogen storage applications.

The spherical aromatic metallo-borospherene Y 12 B 60 achieves a high hydrogen storage capacity of 9.44 wt% by adsorbing ∼89 H 2 molecules.

The birefringence of birefringent materials is positively correlated with structural anisotropy. By introducing 5s2-electron-containing Sb3+ and Te4+ cations into a sulfate system, the anhydrous antimony tellurite sulfate Sb2(TeO4)(SO4) was obtained. Due to the stereochemically active lone pairs (SCALPs), both Sb3+ and Te4+ cations are four-coordinated with O atoms to form the distorted seesaw-shaped units. Benefiting from the strong polarizability anisotropy of the distorted polyhedra, Sb2(TeO4)(SO4) exhibits a large birefringence, as well as wide transparency range and high thermal stability, making the compound a potential UV birefringent material. Structural and theoretical calculations indicate that the optical properties mainly originate from the highly distorted SO4 and TeO4 units and their uniform alignment. This work will provide some useful insights into the development of SCALP-cation-based birefringent crystals.

麦长管蚜(荻草谷网蚜)是中国北方麦田发生范围最广、小麦灌浆期常年需要化学防治的蚜虫种类.麦长管蚜种群田间时空发生发展动态受地理区域、气象因素、天敌、农事操作、农田生物多样性、以及小麦品种抗蚜特异性及生长发育阶段等多种因素的影响.一般年份,麦长管蚜种群发展的时间动态是随春季小麦的生长发育和田间气温的回升,由拔节起身期的零星发生,到孕穗期的快速增长,抽穗后种群数量的急速增加,至灌浆中后期达到高峰,乳熟期急剧下降;空间分布型的动态变化则按随机-核心-聚集(嵌纹)-均匀-聚集(嵌纹)-消失的规律变动.小麦抽穗前受蚜虫为害主要影响穗粒数,但由于田间种群数量小,对产量影响不大;抽穗后蚜虫种群数量增加,主要影响千粒重.本研究提出了针对麦长管蚜的分段生态防控策略,依据麦蚜的为害特点、小麦发育阶段及品种抗/耐蚜特性制定动态防治指标,抽穗前生防为主,防治指标宜严,抽穗后化防为主,防治指标宜宽的建议.同时提出植保无人机结合人工智能自动寻查病虫害发生中心,实时"一喷三防"精准施药的设想.

In this communication, we investigate the lattice dynamics of twisted graphene nanoribbons using the density-functional tight-binding method based on screw symmetry. The results show that the decrease in phonon group velocity induced by twisting reduces the lattice thermal conductivity. Our findings provide inspiration for the design of graphene-based phononic devices tailored by inhomogeneous strain.

Background: Plant viruses maintain intricate interactions with their vector and non-vector insects and can impact the fitness of insects. However, the details of their molecular and cellular mechanisms have not been studied well. We compared the transcriptome-level responses in vector and non-vector aphids ( Schizaphis graminum and Rhopalosiphum padi ) after feeding on wheat plants with viral infections ( Barley Yellow Dwarf Virus (BYDV)/ Wheat dwarf virus (WDV)). We conducted differentially expressed gene (DEG) annotation analyses and observed DEGs related to immune pathway, growth, development, and reproduction. And we conducted cloning and bioinformatic analyses of the key DEG involved in immune.Results: For all differentially expressed gene analyses, the numbers of DEGs related to immune, growth, development, reproduction and cuticle were higher in vector aphids than in non-vector aphids. STAT5B (signal transducer and activator of transcription 5B), which is involved in the JAK-STAT pathway, was upregulated in R. padi exposed to WDV. The cloning and bioinformatic results indicated that the RpSTAT5B sequence contains a 2082 bp ORF encoding 693 amino acids. The protein molecular weight is 79.1 kD and pI is 8.13. Analysis indicated that RpSTAT5B is a non-transmembrane protein and a non-secreted protein. Homology and evolutionary analysis indicated that RpSTAT5B was closely related to Rhopalosiphum maidis. Conclusions: Unigene expression analysis showed that the total number of differentially expressed genes (DEGs) in the vector aphids was larger than that in the non-vector aphids. Functional enrichment analysis showed that the DEGs related to immunity, growth and reproduction in vector aphids were larger than those in non-vector aphids, and the differentially expressed genes related to immune were up-regulated. This study provides a basis for the evaluation of the response mechanisms of vector/non-vector insects to plant viruses.

Aphids have intimate associations with facultative symbionts that can help their hosts against natural enemies or heat shocks. However, these partnerships with symbionts could also induce costs for the hosts. This study focused on such associations to unearth induced costs and coevolution. Our data indicated that two strains of Regiella insecticola had negative effects on aphid fecundity, developmental time of the 3(rd) instar nymphs, and the age at first reproduction. Subsequently, the role of the R. insecticola was examined in the aphid's resistance to a parasitoid, Aphidius gifuensis (Ashmaed), a major agent used in biological control of the grain aphid Sitobion avenae. Results revealed that a significant reduction in emergence rate of the wasp, but not the percentage of parasitism. These results provided more evidences on a hypothesis that aphid individuals hosting facultative symbionts have a fecundity cost associated with parasitoid resistances. Additional tests were conducted to determine fitness costs of harboring the symbiont on the remaining unparasitized aphid individuals, showing no difference in aphid fecundity and survival between aphids with and without the symbiont. However, when compared to the absence of the wasp, the reproduction rate of aphids showed a strong increase under the stress of the parasitism in three aphid lines, particularly in the aphids harboring R. insecticola. This may suggest a potential evolutionary direction. Overall, the study enhanced our knowledge of the role of symbionts in host and parasite coevolution and insect pest control.

Previous data showed that the parasitoid wasp Aphelinus asychis was more successful on Sitobion avenae clones artificially infected with different strains of Regiella insecticola compared to the same clones lacking facultative symbionts. To test whether this resulted from a specific interaction between the aphid and symbiont genotype, we used new clonal lines from a different genotype of S. avenae (Linyi) infected with the same R. insecticola strains. The parasitism rate of A. asychis was higher on the two Linyi lines infected with R. insecticola than on the uninfected control line, while the emergence rate was lower due to higher mortality during development. However, a different wasp species, Aphidius gifuensis, showed no difference in the parasitism rate and emergence rate between the three Linyi lines, suggesting that the increase in parasitism rate could be wasp species-dependent. The mortality of A. asychis during development in the presence of R. insecticola may be linked to (i) a direct toxic or metabolic effect since the weight of the emerged wasps was also reduced and (ii) a general effect on the aphid fitness since the survival and fecundity of infected aphids having survived A. asychis attack were clearly reduced compared to the control, while those surviving A. gifuensis attack had only a slight increase in their survival rate. Our data therefore enriched the panel of phenotypic effects that R. insecticola could contribute to the aphid and emphasized the potential implications of symbionts on biological pest control.

Wheat aphids are major wheat sap sucking pests found throughout the world. The analysis of wheat aphid population dynamics to develop aphid control strategies is therefore important. Even if all factors that control the size of aphid populations are known, several mathematical tools are needed to help us understand their combined effect. Based on the knowledge of population ecology and catastrophe theory, we proposed a generalized population dynamics model to describe variation of wheat aphid populations and obtained a dynamic threshold function for aphid control. Field survey data from 1997 to 2002 were used to validate this model. The results indicated the model could predict the results of practical measures against a pest if the factors of their immediate effects are known or could be estimated. By explaining and forecasting the size of an aphid outbreak and its probability of occurrence, this catastrophe model can provide a scientific basis for wheat aphid control.