A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster

A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (MxB2n0; x=1,2, n=3,4,5)

“…A significant amount of experimental and theoretical effort has been done to examine the doping effects on nanoclusters over the past decade. Doping or the adsorption of hetero components on any structure can dramatically alter the properties of the pure substances [ [36] , [37] , [38] , [39] , [40] , [41] ]. To examine the structural and electronic characteristics of their configured Ta-doped boron clusters Bn (n = 10–20), Le Chen, BoSun, Wei Guo Kuang, et al optimized their tantalum (Ta) doped boron clusters using PBE0 and DFT theory with LanL2DZ and n6-311 + G(d) basis sets in Gaussian 09 platform [ 42 ].…”

Perfect Spherical Tetrahedral Metallo-Borospherene Ta4B18 as a Superatom Following the 18-Electron Rule

“… 12 , 13 Other cage-like B n clusters ( n = 20, 30, 38, 40, 50, and 60) and related Ti-doped species have also been predicted in theory. 14 , 15 Joint ion-mobility measurements and density functional theory (DFT) investigations indicated that B n + boron cluster monocations possess double-ring tubular structures in the size range between n = 16 and 25. 16 Extensive GM searches and DFT calculations showed that B 46 is the smallest core–shell boron cluster with a B 4 core at the center (B 4 @B 42 ), while B 48 , B 54 , B 60 , and B 62 are the first bilayer boron clusters predicted to date.…”

“…Boron as a prototypical electron-deficient element exhibits unique structures and bonding in bulk allotropes, polyhedral molecules, and gas-phase clusters. − Combined photoelectron spectroscopy (PES) and first-principles theory investigations in the past two decades have unveiled a rich landscape for size-selected boron clusters (B n –/0 ) from planar or quasi-planar species ( n = 3–38, 41, and 42) to cage-like borospherenes ( C 3 / C 2 B 39 – and D 2d B 40 –/0 ) featuring delocalized multicenter two-electron (mc-2e) σ and π bonds, with B 39 – being the only boron cluster monoanion possessing a cage-like global minimum (GM). − Seashell-like C 2 B 28 –/0 and C s B 29 – were later observed in PES measurements as minor isomers coexisting with their quasi-planar GM counterparts. , Endohedral M@B 40 (Ca, Sr, Sc, Y, and La) and exohedral M&B 40 (M = Be and Mg) metallo-borospherenes were proposed in theory shortly after the discovery of D 2d B 40 –/0 . , Endohedral D 2 Ta@B 22 – and D 2d U@B 40 were predicted to be superatoms following the 18-electron rule and 32-electron principle, respectively. , Other cage-like B n clusters ( n = 20, 30, 38, 40, 50, and 60) and related Ti-doped species have also been predicted in theory. , Joint ion-mobility measurements and density functional theory (DFT) investigations indicated that B n + boron cluster monocations possess double-ring tubular structures in the size range between n = 16 and 25 . Extensive GM searches and DFT calculations showed that B 46 is the smallest core–shell boron cluster with a B 4 core at the center (B 4 @B 42 ), while B 48 , B 54 , B 60 , and B 62 are the first bilayer boron clusters predicted to date. , Encouragingly, bilayer B 48 –/0 has been very recently confirmed in gas-phase PES measurements, revealing a new structural domain in boron nanoclusters and nanomaterials…”