Structural evolution and bonding properties of Nb1-2Gen-/0 (n = 3-7) clusters: Anion photoelectron spectroscopy and theoretical calculations.

This study presents a collaborative experimental and theoretical investigation into the structures and electronic properties of niobium-doped germanium clusters. Anion photoelectron spectra for Nb1-2Gen- (n = 3-7) clusters were acquired using 266 nm photon energies, enabling the determination of adiabatic detachment energies and vertical detachment energies. In conjunction with these experimental measurements, density functional theory (DFT) calculations were conducted to validate the experimentally obtained electron detachment energies and elucidate the geometric and electronic structures of each anionic cluster.

Unveiling the structural and bonding properties of AuSi2- and AuSi3- clusters: A comprehensive analysis of anion photoelectron spectroscopy and ab initio calculations.

Silicon clusters infused with transition metals, notably gold, exhibit distinct characteristics crucial for advancing microelectronics, catalysts, and energy storage technologies. This investigation delves into the structural and bonding attributes of gold-infused silicon clusters, specifically AuSi2- and AuSi3-. Utilizing anion photoelectron spectroscopy and ab initio computations, we explored the most stable isomers of these clusters.

Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations of Gas-Phase TaSi̅ and TaSi̅ Clusters: Structural Determination, Bonding Characteristics, and Multiplicity of Structural Forms.

This study explores the structures and chemical bonding properties of TaSi̅ and TaSi̅ clusters by employing anion photoelectron spectroscopy and theoretical computations. Utilizing CALYPSO and ABCluster programs for initial structure prediction, B3LYP hybrid functional for optimization, and CCSD(T)/def2-TZVPPD level for energy calculations, the research identifies the most stable isomers of these clusters. Key findings include the identification of two coexisting low-energy isomers for TaSi̅, exhibiting Ta-endohedral fullerene-like cage structures, and the lowest-energy structures of TaSi̅ and TaSi̅ anions can be considered as derived from the TaSi̅ superatom cluster.

Structural Determination and Bonding Characteristics of the Gas-Phase TaSi̅ Anion and Its Neutral: Anion Photoelectron Spectroscopy and Theoretical Studies.

The structures and bonding characteristics of TaSi̅ clusters are investigated using anion photoelectron spectroscopy and quantum chemical calculations. The vertical detachment energy of the TaSi̅ anion is measured to be 2.00 ± 0.

Structure determination and bonding properties of gas-phase OPt anion and its neutral form.

Using anion photoelectron spectroscopy and quantum chemical calculations, the structures and properties of OPt are investigated. The vertical detachment energies (VDEs) of OPt are measured to be 3.28 eV and 3.

Structural Determination and Bonding Properties of Gas-Phase Ternary [O, Ta, 2C] Anions.

A combined anion photoelectron spectroscopic and quantum chemical investigation was performed to explore the structures and bonding properties of ternary [O, Ta, 2C] anions. The atomic bonding connectivity of the ternary anion was found to be (O-Ta-C) rather than (Ta-O-C). The photoelectron spectrum using 266 nm photons was measured, and the theoretical simulated spectrum was calculated, with good agreement between experimental and theoretical results being found.

Age and sex-specific incidence rates of group A streptococcal pharyngitis between 2010 and 2018: a population-based study.

Group A streptococcus (GAS) pharyngitis is a common clinical infection with significant morbidity but remains understudied. We sought to assess the rates of testing and incidence of GAS pharyngitis in Calgary, Alberta based on age and sex. A total of 1,074,154 tests were analyzed (58.

Structural Evolution and Electronic Properties of TaSi ( = 2-15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations.

The structural evolution and electronic properties of TaSi ( = 2-15) clusters are explored using anion photoelectron spectroscopy accompanied by quantum chemical calculations. The Ta atom in TaSi is inclined to interact with more Si atoms and has high coordination numbers. The theoretical calculations show that TaSi have trianglur structures and TaSi adopt pyramid structures, while the geometries of TaSi ( = 4-7) are all exohedral structures dominated by bipyramid-based configurations with the Ta atom face-capping the Si motifs.

Structural evolution from exohedral to endohedral geometries, dynamical fluxionality, and structural forms of medium-sized anionic and neutral AuSi ( = 8-20) clusters.

The structural evolution of medium-sized anionic and neutral Au2Sin (n = 8-20) clusters is investigated by using density functional theory (DFT) calculations and CCSD(T) methods in combination with the particle swarm optimization (CALYPSO) global search algorithm. The geometries of anionic and neutral Au2Sin clusters change from exohedral to endohedral ones with the increasing cluster sizes, and the critical size of forming Au2-endohedral structures for both anionic and neutral clusters is confirmed to be n = 20, in which a C2h symmetric Au2-endohedral cage-like structure is observed. Anionic and neutral Au2Sin clusters are primarily dominated by prism-based geometries with most of them adopting different structural features.

[Efficacy of Yu Si Granules on methyl methanesulphonate-induced oligoasthenozoospermia in mice].

Objective: To investigate the effect and action mechanism of Yu Si Granules (YSG) in the treatment methyl methanesulphonate (MMS)-induced oligoasthenozoospermia (OAZ) in mice.

Methods: Thirty adult male mice were randomly divided into three groups of equal number, normal control, OAZ model control and YSG intervention. The OAZ model was established by oral administration of MMS and the model mice in the YSG intervention group were treated intragastrically with YSG suspension at 0.

Structures and bonding properties of CPt and CPtH: Anion photoelectron spectroscopy and quantum chemical calculations.

We present a combined anion photoelectron spectroscopic and quantum chemical investigation on the structures and bonding properties of CPt and CPtH. The experimental vertical detachment energies of CPt and CPtH are measured to be 1.91 ± 0.

Transition from exohedral to endohedral geometries of anionic and neutral BSi (n = 4-15) clusters: quantum chemical calculations.

The growth patterns of anionic and neutral B4Sin (n = 4-15) clusters are investigated by using density functional theory (DFT) calculations combined with particle swarm optimization (CALYPSO) software. The geometries of anionic and neutral B4Sin clusters transform from exohedral to endohedral structures with the increasing cluster sizes. The B4Si14- anion size is critical for forming B4-endohedral structures for anionic clusters, while the B4Si15 neutral size is the threshold size for forming B4-endohedral structures for neutral clusters.

Dynamical fluxionality, multiplicity of structural forms, and electronic properties of the BSi cluster: anion photoelectron spectroscopy and theoretical calculations.

The geometrical structures and electronic properties of anionic, neutral, and cationic BSi clusters were investigated by performing ab initio calculations combined with size-selected anion photoelectron spectroscopy. The experimental photoelectron spectrum of the BSi anion is reasonably reproduced by theoretical simulations of two competing isomers. The global minimum of the BSi anion is formed by the fusion of a BSi bicapped tetragonal antiprism to a BSi pentagonal bipyramid by sharing a B triangle, while that of neutral BSi has a B-endohedral sandwich structure composed of a Si five-membered ring and a Si six-membered ring, and that of the BSi cation adopts a Si tricapped tetragonal antiprism with three face-capping B atoms.

Structural evolution and bonding properties of (n = 4-12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations.

Size-selected anion photoelectron spectroscopy and theoretical calculations were used to investigate the structural evolution and bonding properties of BSi (n = 4-12) clusters. The results showed that the B atom in BSi prefers to occupy the high coordination sites to form more B-Si bonds. The lowest-lying isomers of BSi primarily adopt bowl-shaped based geometries, while those of BSi are mainly dominated by prismatic based geometries.

Structural evolution and magnetic properties of anionic clusters CrGe (n = 3-14): photoelectron spectroscopy and density functional theory computation.

The structural, electronic and magnetic properties of dual Cr atoms doped germanium anionic clusters, [Formula: see text] (n  =  3-14), have been investigated by using photoelectron spectroscopy in combination with density-functional theory calculations. The low-lying structures of [Formula: see text] are determined by DFT based genetic algorithm optimization. For [Formula: see text] with n  ⩽  8, the structures are bipyramid-based geometries, while [Formula: see text] cluster has an opening cage-like structure, and the half-encapsulated structure is gradually covered by the additional Ge atoms to form closed-cage configuration with one Cr atom interior for n  =  10 to 14.

Structural evolution and bonding properties of AuSi (n = 1-7) clusters: Anion photoelectron spectroscopy and theoretical calculations.

The photoelectron spectra of AuSi (n = 1-7) clusters were measured, and the structural evolution and bonding properties of AuSi anions and their corresponding neutral counterparts were investigated by theoretical calculations. The two Au atoms in AuSi prefer to occupy low coordinate sites and form fewer Au-Si bonds. The aurophilic interaction is fairly weak in these clusters.

Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations.

We measured the photoelectron spectra of diatomic AuSi and AuGe and conducted calculations on the structures and electronic properties of AuSi and AuGe. The calculations at the CASSCF/CASPT2 level confirmed that experimentally observed spectra features of AuSi and AuGe can be attributed to the transitions from the Σ anionic ground state to the Π (Π and Π), Σ, 3Σ, and 4Σ electronic states of their neutral counterparts. The electron affinities (EAs) of AuSi and AuGe are determined by the experiments to be 1.

Structures and electronic properties of BSi (n = 4-10) clusters: A combined ab initio and experimental study.

The anionic silicon clusters doped with three boron atoms, BSi (n = 4-10), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these anionic clusters are determined. The lowest energy structures of BSi (n = 4-10) clusters are globally searched using genetic algorithm incorporated with density functional theory (DFT) calculations.

The structural and electronic properties of NbSi (n = 3-12) clusters: anion photoelectron spectroscopy and ab initio calculations.

Niobium-doped silicon clusters, NbSi (n = 3-12), were generated by laser vaporization and investigated by anion photoelectron spectroscopy. The structures and electronic properties of NbSi anions and their neutral counterparts were investigated with ab initio calculations and compared with the experimental results. It is found that the Nb atom in NbSi prefers to occupy the high coordination sites to form more Nb-Si bonds.

Transition from exohedral to endohedral structures of AuGen(-) (n = 2-12) clusters: photoelectron spectroscopy and ab initio calculations.

Gold-doped germanium clusters, AuGen(-) (n = 2-12), were investigated by using anion photoelectron spectroscopy in combination with ab initio calculations. Their geometric structures were determined by comparison of the theoretical calculations with the experimental results. The results show that the most stable isomers of AuGen(-) with n = 2-10 are all exohedral structures with the Au atom capping the vertex, edge or face of Gen clusters, while AuGe11(-) is found to be the critical size of the endohedral structure.