Theoretical investigation of perfect fullerene-like borospherene I_h-B₂₀ protected by alkaline earth metal: multi-layered spherical electride molecules as electric field manipulated second-order nonlinear optical switches

Abstract

For the challenge of stabilization of fullerene-like borospherene, a perfect fullerene-like borospherene B20 with Ih symmetry is stabilized theoretically for the first time by selected 12 η5 (pentahapto)-Mg atoms capped...

High-Stability Light-Element Magnetic Superatoms Determined by Hund’s Rule

“…This result was confirmed by the selection of structures, electron spin density analysis, orbital composition analysis, electron density difference analysis, and charge distribution analysis of octet B 16 N 16 F 7 (see Figure S7 and Table S3 for details). In addition, although we have achieved this under the conventional condition, in fact, more abundant and strange electronic states can often exist under extreme conditions such as high pressure. − Thus, our research further supports the potential and valuable direction.…”

Metalloborospherenes with the stabilized classical fullerene-like borospherene B36as electric field manipulated second-order nonlinear optical switches

“…As can be seen from Table 1, the longest B–B bond length d 5-5 (1.799 Å) belongs to the common side of two pentagons in Mg 12 Li 8 &B 36 , which is longer than the side length of 1.721 Å for the five-membered rings in the I h Mg 12 &B 20 molecule. 41 The other side of the five-membered ring shared between a pentagon and a hexagon has the length of 1.744 Å ( d 5-6 ), which is longer than the side lengths of the six-membered rings (1.716 Å and 1.705 Å for d 6-5 and d 6-6 , respectively).…”

“…2, and we found that there is an intramolecular pull-push electron transfer relay by analyzing different color partitions of orbitals, which characterizes an electride molecule (Mg 2+ ) 12 ( ) + (6 + n) e À (M = Li, n = 1 and Mg, n = 2). 41 It has been found that the embedded atom helps to increase the number of excess electrons in the system. From Table 3, the horizontal and vertical diameters (D 1 and D 2 ) of the B 36 cage in Mg 12 Li 8 &B 36 are 6.1 Å and 6.5 Å, respectively, both of which are larger than that of the B 20 cage in exohedral metalloborospherene I h Mg 12 &B 20 .…”

“…A new research field of NLO properties has been proposed by our group, [73][74][75] including molecular NLO switches of centrosymmetric electrides with a very large static first hyperpolarizability contrast. 41,58 Table 4 lists the static electronic first hyperpolarizabilities (b 0 ) of Mg 12 Li 8 &B 36 and Mg 12 Li 8 &(M 2 @B 36 ) (M = Li and Be) under different external electric field (F) strengths. The direction of the external electric field (F) is shown in Fig.…”

“…40 For the stabilization of classical fullerene-like borospherene, we have predicted that the smallest classical fullerene-like borospherene B 20 with only 12 B 5 pentagons can be effectively stabilized by 12 Z 5 -Mg capping atoms. 41 Besides, such a unique system can serve as an efficient external electric field manipulated nonlinear optical (NLO) switch with high sensitivity and reversibility. Nevertheless, there is hitherto no evidence for the existence of classical fullerene-like borospherenes which involve not only five-membered rings but also sixmembered rings.…”