Structural isomerism allows the correlation between structures and properties to be investigated. Unfortunately, the structural isomers of metal nanoparticles are rare and genuine structural isomerism with distinctly different kernel atom packing (e.g., face‐centered cubic (fcc) vs. non‐fcc) has not been reported until now. Herein we introduce a novel ion‐induction method to synthesize a unique gold nanocluster with a twist mirror symmetry structure. The as‐synthesized nanocluster has the same composition but different kernel atom packing to an existing gold nanocluster Au42(TBBT)26 (TBBT=4‐tert‐butylbenzenethiolate). The fcc‐structured Au42(TBBT)26 nanocluster shows more enhanced photoluminescence than the non‐fcc‐structured Au42(TBBT)26 nanocluster, indicating that the fcc‐structure is more beneficial for emission than the non‐fcc structure. This idea was supported by comparison of the emission intensity of another three pairs of gold nanoclusters with similar compositions and sizes but with different kernel atom packings (fcc vs. non‐fcc).

Two-dimensional (2D) intrinsic ferromagnetic semiconductors are important for spintronics. A highly stable ML (monolayer) Janus 2H-VSeTe with intrinsic ferromagnetism is investigated by density functional theory. The biaxial strain could effectively tune the magnetic and electronic properties of Janus VSeTe. Specifically, the magnetic moment, band gap, Curie temperature (T c), and valley splitting (Δ) could be modulated, as the states near the Fermi level are mainly contributed by the in-plane atomic orbitals. The VSeTe could be switched from ferromagnetic (FM) order to antiferromagnetic (AFM) ground state, under biaxial strains. And the corresponding T c is tuned from 360 K (4%) to 0 K (−10.7%). However, VSeTe can be modulated from bipolar magnetic semiconductor (BMS) to half-semiconductor (HSC), spin gapless semiconductor (SGS), half-metal (HM), and even normal metal as the biaxial strain varies from −13 to 10%. Moreover, the easy and hard axes could be switched from each other, and the magnetocrystalline anisotropy (MCA) energy is also controlled by the strains. The Δ is also increased from 158 to 169 meV as the strain varies from 3.3 to −3.0%. The magnetic and electronic phase transitions in the strained VSeTe are observed, which could help researchers to investigate the controllable electronic and magnetic properties in electronics, spintronics, and valleytronics.

We use¯rst-principles method to investigate the electronic, magnetic, and mechanical properties of graphene nanoribbons (GNRs) with extended line defect. Particular attention has been placed on zigzag GNR with 5-8-5 line defect and armchair GNR with 4-8 line defect. The results show that the band gaps of GNRs can be e®ectively tuned by line defect, which depend on both their widths and the position of defect. The line-defect embedded GNRs are either metals or semiconductor with markedly reduced band gap. The band-gap reduction is attributed to the defect-induced impurity states. In particular, the metallic line-defect embedded zigzag GNRs are ferromagnetic at ground state, while those semiconducting ones are antiferromagnetic. Upon the line-defect embedded armchair GNRs, the band gaps vary periodically with the increasing widths. Our results imply the potential applications of line-defect embedded GNRs at nanoscale electronics.

Structural isomerism allows the correlation between structures and properties to be investigated. Unfortunately,the structural isomers of metal nanoparticles are rare and genuine structural isomerism with distinctly different kernel atom packing (e.g., face-centered cubic (fcc) vs.n on-fcc) has not been reported until now.H erein we introduce an ovel ioninduction method to synthesize aunique gold nanocluster with at wist mirror symmetry structure.T he as-synthesized nanocluster has the same composition but different kernel atom packing to an existing gold nanocluster Au 42 (TBBT) 26 (TBBT = 4-tert-butylbenzenethiolate). The fcc-structured Au 42 (TBBT) 26 nanocluster shows more enhanced photoluminescence than the non-fcc-structured Au 42 (TBBT) 26 nanocluster,i ndicating that the fcc-structure is more beneficial for emission than the non-fcc structure.This idea was supported by comparison of the emission intensity of another three pairs of gold nanoclusters with similar compositions and sizes but with different kernel atom packings (fcc vs.non-fcc).

A type of line defect (LD) composed of alternate squares and octagons (4−8) as the basic unit is currently an experimentally available topological defect in the graphene lattice, which brings some interesting modifications to the magnetic and electronic properties of graphene. The transitional-metal (TM) atoms adsorb on graphene with a line defect (4−8), and they show interesting and attractive structural, magnetic, and electronic properties. For different TMs such as Fe, Co, Mn, Ni, and V, the complex systems show different magnetic and electronic properties. The TM atoms can spontaneously adsorb at quadrangular sites, forming a metallic atomic chain along LD on graphene. The most stable configuration is the hollow site of a regular tangle. The TMs (TM = Co, Fe, Mn, Ni, V) tend to form extended metal lines, showing a ferromagnetic (FM) ground state. For the Co, Fe, and V atoms, the system is half-metal. The spin-α electron is insulating, while the spin-β electron is conductive. For the Mn and Ni atoms, Mn-LD and Ni-LD present a spin-polarized metal; for the Fe atom, Fe-LD shows a semimetal with Dirac cones. For Fe and V atoms, both Fe-LD and V-LD show spin-polarized half-metallic properties. And its spin-α electron is conducting, while the spin-β electron is insulating. Different TMs adsorbing on a graphene nanoribbon forming the same stable configurations of metal lines show different electronic properties. The adsorption of TMs induces magnetism and spin polarization. These metal lines have potential applications in spintronic devices and work as a quasi-one-dimensional metallic wire, which may form building blocks for atomic-scale electrons with well-controlled contacts at the atomic level.