Electronic structure, stability, and aromaticity of M₂B₆ (M = Mg, Ca, Sr, and Ba): an interplay between spin pairing and electron delocalization

Abstract

It has been shown in previous studies that the Be2B6 complex exhibits a triplet ground state with double aromaticity. In this work, the stability, electronic structure, and aromaticity of the...

Structural Evolution and Electronic Properties of Two Sulfur Atom-Doped Boron Clusters

“…In recent years, researchers have mainly focused on the structure and properties of boron clusters doped with metal atoms. ,− ,− For example, single alkali metal atom doping can adjust the quasi-planar pure boron clusters (B 20 – and B 22 – ) to double-ring tubular doped boron clusters (LiB 20 – , NaB 22 – and KB 22 – ). ,,, Single transition metal atom doping can adjust quasi-planar B 12 0/– to semisandwich structure CoB 12 , RhB 12 and TaB 12 – , ,, ,, adjust double-ring tubular B 24 to cage-doped boron clusters (TiB 24 ) and three-ring tubular doped boron clusters (ScB 24 ), ,, adjust quasi-planar B 24 – to cage-doped boron clusters (TiB 24 – and VB 24 – ). , In addition, doped borospherenes MB 40 (M = Li, Na, or K) are expected to be applied in nonlinear optical materials, doped borospherenes CoB 40 and MB 40 (M = Sc, Ti) are expected to be applied in molecular devices and hydrogen storage materials, ,,, and Co- and Rh-doped boron clusters MB 12 – (M = Co, Rh) can improve chemical activity . Single metal atom-doped boron clusters BiB n – ( n = 6–8), MnB n – ( n = 6, 16), and ReB n – ( n = 3–4, 6, 8–9), CoB 16 – and two or three metal atom-doped boron clusters (M 2 B 6 (M = Mg, Ca, Sr), La 2 B 10 – , La 2 B 11 – , La 3 B 18 – , and Sc 3 B 20 ) have various unique structures. − ,, Single Pr atom-doped PrB 4 – can adjust the Pr atom to a very low oxidation state (OS) and single Pr atom-doped PrB n ( n = 7–16) have various unique structures; two metal atom-doped boron clusters Be 2 B 24 + have a four-ring tubular structure . However, nonmetallic atom-doped boron clusters have been less studied, − such as sin...…”

“… 27 Single metal atom-doped boron clusters BiB n – ( n = 6–8), MnB n – ( n = 6, 16), and ReB n – ( n = 3–4, 6, 8–9), CoB 16 – and two or three metal atom-doped boron clusters (M 2 B 6 (M = Mg, Ca, Sr), La 2 B 10 – , La 2 B 11 – , La 3 B 18 – , and Sc 3 B 20 ) have various unique structures. 29 − 37 , 46 , 47 Single Pr atom-doped PrB 4 – can adjust the Pr atom to a very low oxidation state (OS) 48 and single Pr atom-doped PrB n ( n = 7–16) have various unique structures; 49 two metal atom-doped boron clusters Be 2 B 24 + have a four-ring tubular structure. 50 However, nonmetallic atom-doped boron clusters have been less studied, 51 − 56 such as single O atom doping can adjust the quasi-planar pure boron cluster (B 12 ) to a low-symmetry (C 1 ) B 12 O cluster 53 and different numbers of F atom doping can adjust the quasi-planar pure boron cluster (B 12 ) to various unique structures.…”

PB12+ and P2B12+/0/–: The Novel B12 Cage Doped by Nonmetallic P Atoms

“…Recently, the geometrical configuration and characteristics of boron clusters doped with metal atoms have been the primary focus of research. − The insertion of metal atoms has the ability to regulate the boron cluster’s geometrical configuration, which in turn modifies the cluster’s chemical and physical characteristics. Although it is difficult for small or medium size ( n < 20) pure boron clusters to form cage structures, the addition of metal atoms can cause dramatic structural changes in boron clusters, resulting in the formation of boron cage.…”