Modification of geometrical and electronic structures of anionic and neutral silicon clusters by double-doped tantalum atoms

Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations of Gas-Phase TaSi17̅ and TaSi18̅ Clusters: Structural Determination, Bonding Characteristics, and Multiplicity of Structural Forms

“…Our previous work utilized anion photoelectron spectroscopy and quantum chemistry calculations to explore Ta 1–3 Si 12 ̅ /0 , Ta 2 Si 2–21 ̅ /0 , , TaSi 2–15 ̅ /0 , and TaSi 16 ̅ /0 clusters . While the photoelectron spectrum of TaSi 17 ̅ has been documented, its precise structure and chemical bonding characteristics, alongside those of TaSi 18 ̅ /0 clusters, remained unexplored.…”

Structural Determination and Bonding Characteristics of the Gas-Phase Ta2Si2̅ Anion and Its Neutral: Anion Photoelectron Spectroscopy and Theoretical Studies

“…26 Theoretical calculations at the B3P86/Si/6-311+G(d)/Ta/aug-cc-pVTZ-PP and B3LYP/Si/ 6-311+G(d, p)/Ta/aug-cc-pVTZ-PP levels were used to compute the geometries of Ta 2 Si n (n = 3−21) clusters. 27,28 Owing to the potential applications of tantalum silicides in the material industry, it is possible to recognize at the molecular level the regulatory mechanism of cluster-assembled nanomaterials as well as the bonding mechanism and associated features of internal atoms in nanomaterials. Even though a substantial amount of theoretical and experimental research on the various physicochemical properties, geometrical structures, and electronic properties of Ta−Si clusters has been reported, research on the double Ta atom-doped silicon clusters has not yet been completed, particularly for the small-sized Ta 2 Si 2 clusters.…”

“…Quantum chemical computations are used to investigate the dynamical fluxionality, multiplicity of geometrical forms, and electronic characteristics of anionic, neutral, and cationic Ta n Si 12 ( n = 1–3) clusters . Theoretical calculations at the B3P86/Si/6-311+G­(d)/Ta/aug-cc-pVTZ-PP and B3LYP/Si/6-311+G­(d, p)/Ta/aug-cc-pVTZ-PP levels were used to compute the geometries of Ta 2 Si n ( n = 3–21) clusters. , …”

Understanding the Stability of an Unprecedented Si–Be Bond within Quantum Confinement

“…34−36 At the quantum confinement phase space, it has been one of the most widely studied systems both experimentally as well as computationally. [36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54]68,69 While, experimentally, Si has been evidenced to bond with several main group elements such as boron, carbon, nitrogen, oxygen, etc., a bond with the Be atom is one of the most unprecedented ones so far. While its high ionization potentials and small size result in Be forming covalent bonds with many elements, B−Si bonds are quite rare.…”

“…Silicon, being the earth’s most abundant element, has not been left behind in this context and has been reported to participate in distinctive or multiple bonding with itself as well as with other heavier elements. − At the quantum confinement phase space, it has been one of the most widely studied systems both experimentally as well as computationally. − ,, While, experimentally, Si has been evidenced to bond with several main group elements such as boron, carbon, nitrogen, oxygen, etc., a bond with the Be atom is one of the most unprecedented ones so far. While its high ionization potentials and small size result in Be forming covalent bonds with many elements, B–Si bonds are quite rare.…”