Probing on the Stable Structure of Silicon-Doped Charged Magnesium Nanomaterial Sensor: SiMgn±1 (N = 2−12) Clusters DFT Study

Abstract

The stable structures of silicon-doped charged magnesium nanomaterial sensor, SiMg n ±1 (n = 2−12) clusters, were systematically investigated using the CALYPSO approach coupled with the density functional theory (DFT). The growth mechanism of SiMg n ±1 (n = 2−12) nanosensors shows that the tetrahedral and tower-like structures are two basic structures, and almost all other clusters' geometries are based on their variants. Most importantly, the fascinating SiMg 8 −1 and SiMg 8 +1 clusters are obtained through stability calculations of all the lowest energy state of clusters. These two clusters show the strongest local stability and thus can be served as reliable candidates for experimentally fabricated silicon-doped magnesium nanosensor. Electronic structural properties and chemical bonding analysis are also adopted to further study the stability of SiMg 8 −1 and SiMg 8 +1 nanosensors. The theoretical calculations of infrared (IR) and Raman spectra of SiMg−1 8and SiMg+1 8clusters show that their strongest spectral frequencies are distributed in the range of 80−240 cm −1. We believe that our studies will stimulate future synthesis of silicon-doped magnesium in IoT nanosensors.

Theoretical study of Ga-doped magnesium mineral based on the atomic cluster level: Gas-phase GaMgn- (n = 2–12) DFT investigation

“…In this work, further detailed research was performed for the most stable cluster, including ultraviolet-visible absorption spectrum (UV-Vis), infrared (IR) and Raman spectra, hole-electron [40] and natural transition orbitals (NTO) [41] analysis of its electronic excitation characteristics. In addition, Multiwfn [42] and VMD [43] software were also used to analyze and plot some properties related to the wave function properties of clusters.…”

Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca2-Doped Magnesium Ca2Mgn (n = 1–15) Clusters

“…Most recently, research found that heteroatom doping is an effective strategy to stabilize geometrical structures or to tune electronic properties. Up to now, based on the different quantum chemistry calculations, studies on metal-doped (Be, Al, Ge, Sn, 3 d and 4 d TM atoms) and nonmetal-doped (B, C, N, O, F and Si) magnesium clusters have harvested many great achievements [ 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 ]. More importantly, based on the CALYPSO structural searching method and DFT, the structures and electronic properties of Be-, Be 2 -, Sr 2 - and Ba 2 -atom-doped differently sized magnesium clusters have been systemically discussed by Zeng’s, Zhao’s and our groups [ 33 , 34 , 35 , 36 , 37 ].…”