Structure and Stability of (HBNH)_n Clusters

Abstract

Structures and thermodynamic properties of the imidoboranes (HBNH) n (n＝1-16) have been investigated theoretically at the B3LYP/6-31G* level of theory. Needle-shaped oligomers that violate the isolated square rule were found to be more stable than cage isomers. The needle-shaped oligomer with n＝16 was predicted to be exceptionally stable at low temperature, hexamer and octamer clusters dominated the gas phase at higher temperature. The highest oligomerization degree of the spontaneous cluster fomation has been estimated. It was concluded that generation of the gas phase (HBNH) n clusters with oligomerization degree n≥24 was viable, making these species possible intermediates involved in the gas phase generation of BN nanoparticles.

Characterization of Citrus tristeza virus strains from southern China based on analysis of restriction patterns and sequences of their coat protein genes

“…These inoculated plants were maintained in a greenhouse and visual assessments of symptoms were made periodically over a 2-year period according to methods detailed by Garnsey et al [28]. For all grafted plants, TAS-ELISA tests were used to detect the extent of CTV infection [29].…”

Ab initio investigation of hydrogenation of (BN)16: A comparison with that of (BN)12

“…The BN cages also have received much attention since their potential advantages in hydrogen storage due to their large surface area [30][31][32][33][34][35][36]. When only chemical adsorption being considered.…”

The effect of terminal substituents on the electronic properties of rod-shaped [HGaNH]n oligomers

“…[1] A potentially interesting subclass of GaN based nanostructures is oligomeric clusters composed of [HGaNH] 3 rings with the wurtzitic arrangement of the GaN backbone. [2][3][4][5][6][7][8][9][10][11][12] Thermodynamic analysis [3,4] indicates that spontaneous generation of fairly long oligomers is thermodynamically feasible in a broad temperature range. [3] Stability, structural features and optical properties of the rod-like group 13-15 oligomeric clusters were the topics of many computational studies .…”

“…Such oligomer compounds have been synthesized from solution [2] and predicted to be spontaneously formed in the gas phase. [5][6][7][8] 3 ; n = 4, 7, 10) was explored computationally. [2][3][4][5][6][7][8][9][10][11][12] Thermodynamic analysis [3,4] indicates that spontaneous generation of fairly long oligomers is thermodynamically feasible in a broad temperature range.…”