Systematic study of small BN clusters

Abstract

We performed a systematic investigation of the small BxNy (x+y ≤ 6) clusters using the ab initio Hartree-Fock scheme plus second-order perturbation theory. The nature of the potential energy surface extrema are analyzed through analytical total energy second derivatives. Ionization potentials, binding energies and the stability against some possible reaction mechanisms are calculated. Based on these results we propose that the growing process for these clusters is mainly due to the successive incorporation of BN molecules. A discussion of some mass spectrometry experimental results is also presented. PACS. 36.40.-c Atomic and molecular clusters -36.40.Qv Stability and fragmentation of clusters

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

“…The structures of six isomers with different states are presented in Figure . The linear isomer of 1a (C ∞v , 2 Σ) is the ground state of BN 2 with N N and B—N bond being 1.148 and 1.461 Å, respectively, which is similar to the results from Martin . Isomer 1b (C 2v , 2 A 1 ) is similar to B 3 with an isosceles triangle, which is 0.5 kcal/mol higher than 1a at the CCSD(T)/6‐311+G(d) level.…”

“…So far, many reports on small B x N y clusters[] have been investigated experimentally and theoretically. Experimentally, some small boron–nitrogen clusters including BN, B 2 N, BN 2 , B 3 N, BN 3 , and their anions have been investigated by photoelectron spectroscopy, pulsed laser evaporation, and electron spin resonance methods.…”

“…Then, BN, B 2 N, BN 2 , B 3 N, and BN 3 clusters were calculated by different methods. [] Some stable nonclassical geometries of boron‐containing compounds with planar tetracooordinate nitrogen atoms have been computationally designed based on density functional theory by Minkin and coworkers The structure and aromaticity of new BNs were investigated by different theoretical methods . The potential energy surface (PES) of NB 6 – suggested that the planar hexacoordinate nitrogen species NB 6 – is not stable .…”

Hydrogenation of fragment cations produced by femtosecond laser ablation of boron nitride

“…Seifert and co-workers suggested a linear structure of B(BN) n + from LCAO-LDA calculations 12 and a similar result was reported by Guerini and Piquini for B x N y (x + y ≤ 6). 13 The linear structure of B(BN) n + consists of a double-bonded BN chain with boron atoms at both terminals. From the total number of valence electrons (8n + 2) and the number of electrons of double bonds (8n), both of the terminal boron atoms have single electrons that contribute to the hydrogenation reaction through the addition of neutral hydrogen atoms.…”

A quantum chemistry study: A new kind of boron nitrides

“…were generated experimentally by various methods [7][8][9][10][11][12][13][14][15] and studied systematically by high-level ab initio and density functional theory calculations. [16][17][18][19][20][21][22][23] Experimentally, linear BNN was first observed in 1992 by Andrews using pulsed laser evaporation 9 and also detected in 2003 by Vandenbosch's sputtering BN with Cs or Rb. 10 Theoretically, BNN has been studied by several high levels of theory.…”