A theoretical study of structural and electronic properties of alkaline-earth fluoride clusters

Rovibrational Considerations for the Monomers and Dimers of Magnesium Hydride and Magnesium Fluoride

“…The harmonic vibrational frequencies are in line with previous work 11 and have relatively small anharmonic shifts as is expected for modes involving only heavy atoms. Even though the ν 1 antisymmetric stretch at 879.3 cm −1 has a marked double-harmonic intensity of 160 km/mol, the monomer of this stoichiometry showcases magnesium fluoride's hallmark of being practically clear through the near-and mid-infrared regions.…”

“…The CcCR Mg−F R α vibrationally averaged bond length in the magnesium fluoride dimer is 1.740 987 Å and CCSD(T)-F12/aug-cc-pVTZ is 1.743 473 Å in agreement with a previous B3LYP/6-31+G* value of 1.72 Å. 11 Naturally, these values are longer than in MgH 2 , but the application of the same methods as that benchmarked in the hydride should produce a similar accuracy in magnesium fluoride. The rotational constants given in Table 5 are expectedly much less for MgF 2 but have the same relative and qualitative behavior.…”

“…While rare, this mineral is most often found as an inclusion in heterogeneous rock structure. Magnesium hydride is not a naturally occurring terrestrial material, but it has the same topology and gross crystalline structure as magnesium fluoride , making analysis of these Mg-bearing structures a natural pairing. Additionally, MgH 2 is likely to be present in the interstellar medium (ISM), and there exist some spectral data for the MgH 2 monomer, making benchmarking for these Mg-bearing species possible. ,, …”

Vibrational spectra of (BaF2)n (n=1-6) clusters

“…In recent times, significant efforts have been made to study the size-dependent evolutionary properties of small clusters and, in particular, how their properties converge to corresponding bulk values. Specifically, ionic clusters, such as alkali halide, alkaline-earth oxides or alkaline-earth halides are likely to have the bonding characteristics which remain similar throughout all sizes implying that the stoichiometric ionic clusters may have stable bulk-like configurations even at nanoscale [1][2].…”

First-Principles Investigation of the Interfacial Properties of Boron Nitride

“…However, to utilize them, precise control over the number of atom must be obtained. [43,156,368] Some examples clusters that have been studied to date include: gold [129,155,252,299,323,376], silver [49,69], copper [106,152,351], platinum [308,329,333], palladium [81,144], Their alloys [163,199,228] and many others [250].…”