Discovering SnB: a half-sandwich structure with double aromaticity and pathways to molecular machines.

Numerous boron-based molecular fluxional models, such as the Wankel motor, tank treads B and BC, and the Earth-Moon system BeB, have been widely recognized for their potential to develop molecular machines. From a series of tin-doped boron clusters SnB ( = 5-14), the half-sandwich structure SnB is found to possess high relative energy stability, and a HOMO-LUMO gap of 4.33 eV.

Electronic Structure, Aromaticity, and Magnetism of Minimum-Sized Regular Dodecahedral Endohedral Metallofullerenes Encapsulating Rare Earth Atoms.

A series of minimally sized regular dodecahedron-embedded metallofullerene REC clusters (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) as basic units of nanoassembled materials with tunable magnetism and UV sensitivity have been explored using density functional theory (DFT). The contribution of the 4f orbital of the rare earth atom at the center of the C cage to the frontier molecular orbital of REC gives the REC cluster additional stability. The AdNDP orbitals of the four REC superatoms that conform to the spherical jellium model indicate that through natural population analysis and spin density diagrams, we observe a monotonic increase in the magnetic moment from Ce to Gd.

The high electron mobility for spin-down channel of two-dimensional spin-polarized half-metallic ferromagnetic EuSiN monolayer.

The two-dimensional (2D) monolayer material MoSiN was successfully synthesized in 2020[Hong et al., Science 369, 670, (2020)], exhibiting a plethora of new phenomena and unusual properties, with good stability at room temperature. However, MAZ family monolayer materials involve primarily transition metal substitutions for M atoms.

Exploring the Structural and Electronic Properties of Niobium Carbide Clusters: A Density Functional Theory Study.

This paper systematically investigates the structure, stability, and electronic properties of niobium carbide clusters, NbC (m = 5, 6; n = 1-7), using density functional theory. NbC and NbC possess higher dissociation energies and second-order difference energies, indicating that they have higher thermodynamic stability. Moreover, ab initio molecular dynamics (AIMD) simulations are used to demonstrate the thermal stability of these structures.

Investigation of Structures, Stabilities, and Electronic and Magnetic Properties of Niobium Carbon Clusters NbC (n = 1-7).

The geometrical structures, relative stabilities, and electronic and magnetic properties of niobium carbon clusters, NbC (n = 1-7), are investigated in this study. Density functional theory (DFT) calculations, coupled with the Saunders Kick global search, are conducted to explore the structural properties of NbC (n = 1-7). The results regarding the average binding energy, second-order difference energy, dissociation energy, HOMO-LUMO gap, and chemical hardness highlight the robust stability of NbC.

Aromatic and magnetic properties in a series of heavy rare earth-doped Ge cluster anions.

A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements, (RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2-TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structure demonstrates enhanced stability and heightened aromaticity due to its uniform bonding characteristics and a larger charge transfer region. Through natural population analysis and spin density diagrams, we observed a monotonic decrease in the magnetic moment from Gd to Yb.

Exploring the stability and aromaticity of rare earth doped tin cluster MSn (M = Sc, Y, La).

Rare earth elements have high chemical reactivity, and doping them into semiconductor clusters can induce novel physicochemical properties. The study of the physicochemical mechanisms of interactions between rare earth and tin atoms will enhance our understanding of rare earth functional materials from a microscopic perspective. Hence, the structure, electronic characteristics, stability, and aromaticity of endohedral cages MSn (M = Sc, Y, La) have been investigated using a combination of the hybrid PBE0 functional, stochastic kicking, and artificial bee colony global search technology.

Making Sense of the Growth Behavior of Ultra-High Magnetic Gd-Doped Silicon Clusters.

The growth behavior, stability, electronic and magnetic properties of the GdSi (n = 3-12) clusters are reported, which are investigated using density functional theory calculations combined with the Saunders 'Kick' and the Artificial Bee Colony algorithm. The lowest-lying structures of GdSi (n = 3-12) are all exohedral structures with two Gd atoms face-capping the Si frameworks. Results show that the pentagonal bipyramid (PB) shape is the basic framework for the nascent growth process of the present clusters, and forming the PB structure begins with n = 5.

A joint experimental and theoretical study on structural, electronic, and magnetic properties of MnGe (n = 3-14) clusters.

A systematic structure and property investigation of MnGe (n = 3-14) was conducted by means of density functional theory coupled with mass-selected anion photoelectron spectroscopy. This combined theoretical and experimental study allows global minimum and coexistence structures to be identified. It is found that the pentagonal bipyramid shape is the basic framework for the nascent growth process of MnGe (n = 3-10), and from n = 10, the endohedral structures can be found.

Probing the structural, electronic, and adsorptive properties of AuO clusters.

Great progress has been made in O adsorption on gold clusters. However, systematic investigations of O adsorption on [Formula: see text] clusters have not been reported. Here, we present a systematic study of the structural, electronic, and adsorptive properties of [Formula: see text] clusters by density functional theory (DFT) calculations coupled with stochastic kicking method.

Microsolvation of Co in water: Density functional theory calculations coupled with stochastic kicking method.

The hydrated clusters [Formula: see text] (n = 1-4) in gas phase are studied by density functional theory calculations (DFT) coupled with stochastic kicking method. The global minimum structure of [Formula: see text] exhibits low-symmetry pattern since only one H atom of water molecules interact with Co ion and other ones associate with a network of hydrogen bonds. The Co ion prefers to locate at vertex site of the water molecular clusters in such way to reduce the repulsion with O atom.

Structural and electronic properties of exohedrally doped neutral silicon clusters LnSi ( = 5, 10; Ln = Sm, Eu, Yb).

Lanthanide-doped silicon clusters have been extensively studied in the fields of optoelectronics, magnetism and nanomaterials during the last decade. Herein, systematic structure searches for typical neutral clusters of lanthanide-doped silicon clusters LnSin (n = 5, 10; Ln = Sm, Eu, Yb) have been performed by means of density functional theory coupled with the "stochastic kicking" global search technique. It is found that the Ln atom in LnSin prefers to locate on the surface of Sin to form an exohedral structure, and this exohedral configuration may dominate the nascent structure of LnSin.

The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters.

The rare-earth doped silicon-based clusters exhibit remarkable structural, physical, and chemical properties, which make them attractive candidates as building units in designing of cluster-based materials with special optical, electronic, and magnetic properties. The structural, stability, electronic, and magnetic properties of pure silicon Si (n = 1-9) and rare-earth doped clusters SiEu (n = 1-9) are investigated using the "stochastic kicking" (SK) global search technique combined with density functional theory (DFT) calculations. It was found that: 1) the ground state structures of pure silicon clusters tend to form compact structures rather than cages with the increase of cluster size; 2) the ground state structures for doped species were found to be additional or substitutional sites, and the rare-earth atoms tend to locate on the surface of the silicon clusters; 3) the average binding energy of the doped clusters increased gradually and exhibited the final phenomenon of saturation with the increase of clusters size.

Stabilization of golden cages by encapsulation of a single transition metal atom.

Golden cage-doped nanoclusters have attracted great attention in the past decade due to their remarkable electronic, optical and catalytic properties. However, the structures of large golden cage doped with Mo and Tc are still not well known because of the challenges in global structural searches. Here, we report anionic and neutral golden cage doped with a transition metal atom MAu (M = Mo and Tc) using Saunders 'Kick' stochastic automation search method associated with density-functional theory (DFT) calculation (SK-DFT).

Probing the stability of neutral and anionic transition-metal-doped golden cage nanoclusters: M@Au16 (M = Sc, Ti, V).

The golden Au16(q) (q = 0, -1) cage is doped systematically with an external atom of different valence electrons: Sc, Ti, and V. The structural, electronic, and magnetic properties of the doped clusters, M@Au16(q) (M = Sc, Ti and V; q = 0, -1) are investigated using the Saunders "Kick" (SK) global search technique combined with density-functional theory (DFT) calculations (SK-DFT). It is found that the closeness of the calculated vertical/adiabatic detachment energy for Ti-doped and V-doped (3.

Probing the structural and electronic properties of small vanadium dioxide clusters by density functional theory and comparison with experimental photoelectron spectroscopy.

The structural evolution and bonding of a series of early transition-metal dioxide clusters, V(n)O(2)(q)(n = 3-9, q = 0, -1), have been investigated using density functional theory (DFT) calculations and the results are compared with experimental literature data. For each vanadium dioxide cluster, many low-lying isomers are generated using the Saunders "Kick" global minimum stochastic search method. Theoretical electron detachment energies (both vertical and adiabatic) were compared with the experimental measurements to verify the ground states of the vanadium dioxide clusters obtained from the DFT calculations.

Probing the structural and electronic properties of small vanadium monoxide clusters.

The structural evolution and bonding of a series of early transition-metal oxide clusters, V(n)O(q) (n = 3-9, q = 0,-1), have been investigated with the aid of previous photoelectron spectroscopy (PES) and theoretical calculations. For each vanadium monoxide cluster, many low-lying isomers are generated using the Saunders "Kick" global minimum stochastic search method. Theoretical electron detachment energies (both vertical and adiabatic) were compared with the experimental measurements to verify the ground states of the vanadium monoxide clusters obtained from the DFT calculations.

Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study.

The application of the ab initio stochastic search procedure with Saunders "kick" method has been carried out for the elucidation of global minimum structures of a series of Al-doped clusters, Nb(n)Al (1 ≤ n ≤ 10). We have studied the structural characters, growth behaviors, electronic and magnetic properties of Nb(n)Al by the density functional theory calculations. Unlike the previous literature reported on Al-doped systems where ground state structures undergo a structural transition from the Al-capped frame to Al-encapsulated structure, we found that Al atom always occupies the surface of Nb(n)Al clusters and structural transition does not take place until n = 10.

Probing the structural and magnetic properties of transition metal-benzene anion complexes.

Two types of transition metal-benzene anion complexes, (titanium)(n)(benzene)(m)⁻ and (cobalt)(n)(benzene)(m)⁻ (n ≤ 2, m ≤ 3) have been determined using density functional theory. The photoelectron spectra of Ti(n)Bz(m)⁻ and Co(n)Bz(m)⁻ (n ≤ 2, m ≤ 3) were discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of several low-energy isomers obtained by the structural optimization procedure. The binding of Ti and Co atoms to benzene molecules is accounted by 3d-π bonds, as revealed by the molecular orbitals.

Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters.

The geometrical structures, relative stabilities, and electronic properties of small bare gold clusters Au(n)(lambda) and bimetallic complexes of bare metal clusters with one copper atom Au(n-1)Cu(lambda) (charge lambda = 0, +1, -1; 2 < or = n < or = 9) have been systematically investigated by means of first-principles density functional calculations at the B3LYP level. The results show that the most stable isomers have a planar structure and resemble pure gold clusters in shape, and no three-dimensional isomers were obtained for neutral and anionic doped gold clusters. However, the geometries of Au(n-1)Cu(+) are found to undergo a structural change from two dimensional to three dimensional when the cluster contains 7 atoms.

Structural, electronic, and magnetic properties of gold cluster anions doped with zinc: Au(n)Zn- (2 < or = n < or = 10).

The geometrical structures, relative stabilities, electronic, and magnetic properties of zinc-doped gold cluster anions Au(n)Zn(-) (2 < or = n < or = 10) have been systematically investigated by means of first-principles density functional calculations at the B3LYP level. The results show that the most stable isomers have a planar structure and resemble pure gold cluster anions in shape, and no 3D isomers were obtained. Calculated dissociation energy, the second difference energy, and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon.