Structure evolution of chromium-doped boron clusters: toward the formation of endohedral boron cages

Abstract

The effect of chromium doping on the structure evolution of small-sized boron clusters.

Structural transformations in boron clusters induced by metal doping

“…Let us consider B 16 Cr as a representative case of the AdNDP analyses available. 185 As expected, there are sixteen 3c-2e σ-bonds accounting for the drum skeleton, while the remaining orbitals are delocalized in 16 or 17 centers: three 16c-2e σ-bonds, 16c-2e π-bonds, five 17c-2e σ-bonds, and four 17c-2e π-bonds. These four σ-bonds only account for the interactions between the B 8 rings.…”

“…The structural evolution shows the increasing concavity of the B fragment starting at the quasi-planar B 8 Cr and ending in the double-ring at B 16 Cr. 185 As anticipated with the cationic, neutral, and anionic Mn-doped systems, an analogous evolution occurs, that is, the most stable structure of B 16 Mn +/0/− is a double-ring with the Mn at the center. 162 These and many other works were stimulated by the first reported double-ring ( 16-6 ), B 16 Co − , which was produced by laser vaporization and characterized through photoelectron spectroscopy and theoretical calculations.…”

“…On the other hand, two of the 17c-2e σ-bonds exhibit the interaction between the Cr (3d xy and 3d x 2 – y 2 ) and the B 16 tube. 185 As noted above, this interaction of the 3d metal orbitals with the B cluster orbitals is recurrent in this type of structure.…”

“…The story starts to change with B 18 Cr, 185 B 18 Mn − , B 18 Mn, and B 18 Mn + . 162 The reported GM for these combinations is a 16-boron double-ring capped by two B atoms on one end of the drum ( 18-6 ), which can be seen as an intermediate structure between drum-like and endohedral cage-like structures, supporting the assumption that the double-ring is a precursor to the cage-type structures or B fullerenes.…”

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

“…In recent years, there has been an increasing amount of reports on using atomic clusters together with the first-principle to predict new stable nanomaterials as potential sensors (Ding et al, 2015;Jin et al, 2015Jin et al, , 2016Xia et al, 2016;Li et al, 2017;Chen et al, 2018;Shao et al, 2019;Zhao et al, 2019;Zhang et al, 2020) such as nanomaterials of Zr-B, Ta-B and Fe-O systems, etc. Nanomaterials of silicon and magnesium are inevitable and are studied through their clusters structures.…”