Density functional theory-based study on the structural, electronic and spectral properties of gas-phase PbMg ( = 2-12) clusters.

Gas-phase PbMg ( = 2-12) cluster structures were globally searched on their potential energy surfaces by means of the CALYPSO prediction software. Structural optimization and calculations of properties such as relative energy and electronic structure were then carried out by density functional theory for each size of low energy isomer. The structural, relative stability, natural charge population, natural electronic configuration and distribution of the strongest peaks of the infrared and Raman spectra of the low energy isomers of PbMg ( = 2-12) clusters were systematically investigated in the present work.

Structural and spectral properties of Gas-phase FMg (n = 2-20) clusters based on DFT.

Structure, stability, electronic structure, spectroscopy and chemical bonding properties of a fluorine atom doped gas-phase small to medium-sized magnesium clusters, FMg (n = 2-20), systematically investigated by CALYPSO software together with density functional theory (DFT). Structural calculations showed that FMg has a structural diversity which is rarely reported in other magnesium-based clusters before. F atoms were always located in the outer layer of the Mg host clusters and only two or three Mg atoms surround it.

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg ( = 2-12) Clusters.

Gas-phase NbMg ( = 2-12) clusters were fully searched by CALYPSO software, and then the low-energy isomers were further optimized and calculated under DFT. It is shown that the three lowest energy isomers of NbMg ( = 3-12) at each size are grown from two seed structures, i.e.

Multi-scale molecular simulation of random peptide phase separation and its extended-to-compact structure transition driven by hydrophobic interactions.

Intrinsically disordered proteins (IDPs) often undergo liquid-liquid phase separation (LLPS) and form membraneless organelles or protein condensates. One of the core problems is how do electrostatic repulsion and hydrophobic interactions in peptides regulate the phase separation process? To answer this question, this study uses random peptides composed of positively charged arginine (Arg, R) and hydrophobic isoleucine (Ile, I) as the model systems, and conduct large-scale simulations using all atom and coarse-grained model multi-scale simulation methods. In this article, we investigate the phase separation of different sequences using a coarse-grained model.

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.

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.

New potential stable structures of XMg (X = Ge, C, Sn; n = 2-12) clusters: XMg with high stability.

Several potential stable structures of X-doped magnesium (X = Ge, C, Sn) clusters have been fully investigated by using CALYPSO structure searching software together with density functional theory calculations. XMg (X = Ge, C, Sn; n = 3-7) clusters have similar geometric structure grows in tetrahedron, while the structures of XMg (X = Ge, C, Sn; n = 8-12) are based on a kind of tower-like geometry. Interestingly, the relative stability computations indicate that XMg (X = Ge, C, Sn) are more stable than other clusters, and thus can be identified as magic clusters.

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.