Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAu (n=1-12) clusters.

A cluster is a special matter level above a single atom and between macroscopic and microscopic matter, and it is an important bridge to understanding the relationship between the structure and function of matter. Here, we perform a comprehensive theoretical study of 2D planar Au (n = 1-12) clusters doped with both magnesium and germanium. Two interesting results are found, namely the rapid 3D "roll-up" structural growth of the GeMgAu (n = 1-12) cluster ground state isomers, and the relative "alienation" of the different sizes of the Au (n = 1-12) cluster framework towards the Ge atom, and the relative "affinity" towards the Mg atom.

Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg (n=2-12) clusters.

Structure, stability, charge transfer, chemical bonding, and spectroscopic properties of Ga atom-doped neutral Mg (n = 2-12) clusters have been systematically investigated by CALYPSO and density functional theory. All cluster structures are based on "tetrahedral" and "yurt-like" growth except for GaMg. The ground state isomer of GaMg with high symmetry structure is predicted to be the best-fit candidate for the "magic" cluster because of its excellent stability.

Structural Genomic Analysis of SARS-CoV-2 and Other Coronaviruses.

Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is the causative agent of the coronavirus disease 2019 (COVID-19) pandemic. In this study, we conducted a comparative analysis of the structural genes of SARS-CoV-2 and other CoVs. We found that the sequence of the E gene was the most evolutionarily conserved across 200 SARS-CoV-2 isolates.

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMg ( = 2-12) Nanoclusters: DFT Study.

Using CALYPSO crystal search software, the structural growth mechanism, relative stability, charge transfer, chemical bonding and optical properties of AuMg ( = 2-12) nanoclusters were extensively investigated based on DFT. The shape development uncovers two interesting properties of AuMg nanoclusters contrasted with other doped Mg-based clusters, in particular, the planar design of AuMg and the highly symmetrical cage-like of AuMg. The relative stability study shows that AuMg has the robust local stability, followed by AuMg.

Searching new structures of beryllium-doped in small-sized magnesium clusters: Be Mg (Q = 0, -1; n = 1-11) clusters DFT study.

Using CALYPSO method to search new structures of neutral and anionic beryllium-doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be Mg (Q = 0, -1; n = 2-11) clusters is performed. Based on the structural optimization, it is found that the Be Mg (Q = 0, -1) clusters are shown by tetrahedral-based geometries at n = 2-6 and tower-like-based geometries at n = 7-11. The calculations of stability indicate that Be Mg , Be Mg , and Be Mg clusters are "magic" clusters with high stability.

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si ( = 0, ±1; = 1-11) Clusters of Silicon-Magnesium Sensor Material.

By using CALYPSO searching method and Density Functional Theory (DFT) method at the B3LYP/6-311G (d) level of cluster method, a systematic study of the structures, stabilities, electronic and spectral properties of Si ( = 1-11; = 0, ±1) clusters of silicon-magnesium sensor material, is performed. According to the calculations, it was found that when > 4, most stable isomers in Si ( = 1-11; = 0, ±1) clusters of silicon-magnesium sensor material are three-dimensional structures. Interestingly, although large size Si clusters show cage-like structures, silicon atoms are not in the center of the cage, but tend to the edge.