Recent progress in theoretical and experimental studies of metal-doped silicon clusters: Trend among elements of periodic table
Metal doped silicon clusters with potential applications in the field of optoelectronics,
magnetic and nanomaterials have been extensively studied during last decade. Here in, a …
magnetic and nanomaterials have been extensively studied during last decade. Here in, a …
Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search
K Wang, S Xu, W Li, S Chen, Y Zhao - Structural Chemistry, 2024 - Springer
Herein, we investigated the structural evolution and electronic properties of CsSi n−(n= 5–
16) clusters at density functional theory (DFT) level. Low-lying isomers of these clusters have …
16) clusters at density functional theory (DFT) level. Low-lying isomers of these clusters have …
A three-dimensional aromatic B 6 Li 8 complex as a high capacity hydrogen storage material
TB Tai, MT Nguyen - Chemical Communications, 2013 - pubs.rsc.org
The B6Li8 cluster is a symmetrical 3D complex whose high stability can be understood
through the Wade rule and aromaticity. A new mechanism of B–Li chemical bonding is …
through the Wade rule and aromaticity. A new mechanism of B–Li chemical bonding is …
Comparative research fluorine and colloidal aggregate formation on the surface lithium fluoride thin films during electronic, ionic and thermal treatments
U Sharopov, A Abdusalomov, A Kakhramonov… - Vacuum, 2023 - Elsevier
In this study, we present the results of our investigation of fluorine and colloidal aggregate
formation in the LiF/Si (111) system as a function of substrate temperature and electron and …
formation in the LiF/Si (111) system as a function of substrate temperature and electron and …
Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, SinBq with n = 1–10 and q = −1, 0, +1
A systematic investigation of the boron-doped silicon clusters Si n B with n ranging from 1 to
10 in the neutral, anionic, and cationic states is performed using quantum chemical …
10 in the neutral, anionic, and cationic states is performed using quantum chemical …
Vibrational spectra and structures of neutral Si 6 X clusters (X= Be, B, C, N, O)
Neutral silicon clusters doped with first row elements (Si6X) have been generated (X= B, C,
N, O) and characterized by infrared–ultraviolet (IR–UV) two-photon resonance-enhanced …
N, O) and characterized by infrared–ultraviolet (IR–UV) two-photon resonance-enhanced …
Structure, Thermochemical Properties, and Growth Sequence of Aluminum-Doped Silicon Clusters SinAlm (n = 1–11, m = 1–2) and Their Anions
A systematic examination of the aluminum doped silicon clusters, Si n Al m with n= 1–11 and
m= 1–2, in both neutral and anionic states, is carried out using quantum chemical …
m= 1–2, in both neutral and anionic states, is carried out using quantum chemical …
Predicted CsSi compound: a promising material for photovoltaic applications
Exploration of photovoltaic materials has received enormous interest for a wide range of
both fundamental and applied research. Therefore, in this work, we identify a CsSi …
both fundamental and applied research. Therefore, in this work, we identify a CsSi …
Structural assignment, and electronic and magnetic properties of lanthanide metal doped silicon heptamers Si 7 M 0/− with M= Pr, Gd and Ho
The ground state geometries of neutral and anionic lanthanide-metal-doped silicon clusters
Si7M0/− with M= Pr, Gd and Ho were determined by quantum chemical (DFT) computations …
Si7M0/− with M= Pr, Gd and Ho were determined by quantum chemical (DFT) computations …
Theoretical exploration of the effects of alkali metal atoms on the structures and electronic properties of silicon clusters
K Li, K Wang - Computational and Theoretical Chemistry, 2024 - Elsevier
The effects of alkali metals (Li, Na, K, Rb) on the geometric configurations and electronic
properties of silicon clusters Si n−(n= 3− 16) were studied through a genetic algorithm code …
properties of silicon clusters Si n−(n= 3− 16) were studied through a genetic algorithm code …