Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4)

Abstract

Chemically speaking, atomic clusters are very rich, allowing their application in a broad range of technological areas such as developing functional materials, heterogeneous catalysis, and building optical devices. In this work, high level computational chemistry methods were used in a systematic manner to improve the characterization of small clusters formed by boron, silicon, germanium, mixed boron/silicon, and mixed boron/germanium. Calculations were carried out with both ab initio [MP2 and CCSD(T)] and density functional (B3LYP) methods with extended basis sets. The CCSD(T) results were then extrapolated to the complete basis set (CBS) limit. Finally, geometrical parameters, vibrational frequencies, and relative energies were then obtained and compared to data presented in the literature. Graphical Abstract Small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2-4).

Structural evolution and bonding properties of BSin−/ (n = 4–12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations

“…22 The growth mechanisms of small BSi n clusters were investigated by time-of-flight mass spectrometry and theoretical calculations. [23][24][25][26] Quantum chemical calculations predicted that BSi 8 + has a stable cubic structure with the B atom a) Authors to whom correspondence should be addressed: xlxu@iccas.ac.cn;…”

Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (SinBm, n = 3–8, m = 1–2)

“…For example, heats of formation of isolated Si n B clusters ( n = 1–3) were measured with Knudsen cell mass spectrometry . Ab initio and density functional theory (DFT) calculations found stable ring-like structures with strong π-bonding interactions for the small SiB 2 , Si 2 B, and Si 2 B 2 clusters. , Si n B – anion clusters ( n = 1–6) were studied by tandem time-of-flight mass spectrometry and DFT calculations . Therein, Si 6 B – was predicted to have C 5 v symmetry (A 1 ), whereas its neutral counterpart was determined to have a C s ( 2 A′) geometry .…”

Electronic Structure and Properties of Silicon-Doped Boron Clusters BnSi withn= 15–24 and Their Anions

“…The boron–silicon mixed compounds have been the subject of several previous studies. − The solid-state B–Si compounds have been used for the fabrication of hard materials. For gas-phase species, a combination of anion photoelectron spectrum and density functional theory (DFT) calculations were performed to determine the structures of triply boron-doped silicon systems B 3 Si n with n = 4–10 .…”