Geometry, stability, and isomerization of B _n N₂ (n = 1−6) isomers

Abstract

We perform a systematic study on the geometry, stability, nature of bonding, and potential energy surface of low-lying isomers of planar and cyclic B n N 2 (n ¼ 1À6) at the CCSD(T)/ 6-311þG(d)//B3LYP/6-311þG(d) level. B n N 2 (n ¼ 2À4) clusters are structurally similar to pure boron clusters. The evolution of the binding energy per atom, incremental binding energy, and second-order difference of total energy with the size of B n N 2 reveals that the lowest energy isomer of B 3 N 2 has high stability. B 5 N 2 and B 6 N 2 possess p-aromaticity according to Hü ckel (4n þ 2) rule. The aromaticity of some isomers of B 4 N 2 and B 6 N 2 is examined based on their valence molecular orbitals. At the CCSD(T)/6-311þG(d)//B3LYP/6-311þG(d) level, several B 2 N 2 , B 3 N 2 , B 4 N 2 , and B 5 N 2 isomers are predicted to be stable both thermodynamically and kinetically, and detectable in future experiments.

High resolution photoelectron imaging of boron-bismuth binary clusters: Bi2Bn− (n = 2–4)

“…It is interesting to note the increase in the B-B bond lengths in the B 3 32 The B 3 N 2 cluster was studied computationally, suggesting that the N atoms also insert into the B-B bonds and disrupt the B 3 triangle. 33 However, a previous theoretical study showed that P 2 B n clusters exhibit global minimum structures similar to the corresponding Bi 2 B n clusters studied currently. 34 A recent study of Bi 2 Al n clusters showed that they all have three-dimensional structures due to the weak Al-Al bonds.…”

“…29 There have been few experimental studies of boron clusters doped by group V elements except B n N − (n = 1-3). [30][31][32] Computational studies have been reported on B n N 2 (n = 1-6) and B n P 2 (n = 1-7) clusters, 33,34 as well as a joint experimental and theoretical study on the isoelectronic Bi 2 Al n (n = 1-4) clusters. 35 Extending our prior study on the bismuth-boron double bond and triple bond in Bi 2 B − and BiB 2 O − , 9 respectively, here we report an investigation on a series of di-bismuth boron clusters, Bi 2 B n − (n = 2-4), using high resolution PE imaging and quantum chemical calculations.…”

Interplay of donor–acceptor interactions in stabilizing boron nitride compounds: insights from theory

“…The isolated (BN) 2 and (BN) 3 species, as well as higher oligomers, have been the subjects of numerous computational investigations; [69][70][71][72][73][74] monomeric BN has also been studied extensively. [75][76][77] The isolated systems are not the focus of the present study, however, results for the isolated species are reported for the corresponding isomers considered in the complexes for completeness.…”