Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions

Abstract

Bimetallic clusters aroused tremendous interest because of the property changes that occur: structure, size, and composition. Herein, a structural search of the global minimum for anionic LiMg n – (n=2–11) clusters was performed using an efficient CALYPSO structural searching program with subsequent DFT calculations. A great variety of low energetic isomers converged, and the most stable ones were confirmed by comparing their total energy for each size. It is found that the iMg n – clusters are structurally consistent with corresponding Mg clusters anions except for LiMg5 – and LiMg7 –. In all the doped clusters, the Li atom prefers to occupy the convex position. Simulated PES, IR, and Raman spectra of iMg n – could be used as an essential evidence for identifying cluster structures experimentally in the future. Stability study revealed that a tower-like structure of LiMg9 – has prominent stability and can be identified as a magic number cluster. The reason might be that there are both closed-shell 1S21P61D102S2 electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg9 – cluster.

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

“…In addition, the simple harmonic vibration frequency calculations performed along with structural optimization require that no imaginary frequencies appear, ensuring that the obtained states correspond to local minima on the potential energy surface. This choice of calculation level is based on the previous successful studies of Mg-based clusters reported. ,, Note that in all structural optimization calculations, a default convergence criterion of Gaussian 09 was used. The charge transfer characteristics of doped atom and host atom were analyzed through natural bond orbital (NBO) calculations .…”

“…This choice of calculation level is based on the previous successful studies of Mg-based clusters reported. 35 , 36 , 52 Note that in all structural optimization calculations, a default convergence criterion of Gaussian 09 was used. The charge transfer characteristics of doped atom and host atom were analyzed through natural bond orbital (NBO) calculations.…”

“…Various spectral properties, such as IR, Raman, UV–vis, and photoelectron spectra, are powerful data to guide experimental verification. For example, these spectral values were calculated theoretically for magnesium-based clusters, − silicon-based clusters, , and boron-based clusters. , These studies, although they are mostly carried out theoretically and have no possibility of being experimentally confirmed in the short term, can, on the one hand, fill the database of atomic clusters and, on the other hand, they are basic scientific problems that must be clarified for people to understand the macroscopic structure of atoms aggregated into clusters to blocks. Therefore, the study of clusters with a wide range of material applicabilities, including their spectroscopic studies, is always favored by researchers.…”

Theoretical insight into the intrinsic electronic transport properties of graphene–biphenylene–graphene nanosheets and nanoribbons: a first-principles study

“…A large number of theoretical and experimental results subsequently demonstrated the excellent properties of graphene, such as high stability, 2 thermal conductivity, 3 specific surface area 4,5 and electron migration rate, 6 resulting in a wide range of applications in electronic devices, gas sensing devices and other fields. In addition, the electronic properties can be regulated by means of size, 7 strain, 8 doping, 9 defects 10 and stacking through van der Waals (vdW) interactions, 11–13 which greatly broadens the application range of 2D carbon materials. Therefore, with the deepening of graphene research, more researchers are discovering and looking for other new 2D carbon materials.…”

Structural evolution, charge transfer and bonding properties of medium-sized atomic rubidium-doped boron clusters

“…Doped boron clusters have been the focus of theoretical and experimental studies. 22–26 This is because doping atoms are used to tune the properties and geometry of boron clusters. Mannix et al used 3D metal atom (Co)-doped planar boron clusters (B 18 − ) in order to understand how the dopant affects the properties of pristine boron.…”