Reactivity of neutral and charged B13 clusters with O2: A theoretical study

Abstract

The chemical reactivity of neutral, cationic, and anionic species of the gas phase B(13) cluster with molecular oxygen, O(2), was investigated using density functional theory. All three species of B(13) interact with an oxygen molecule to generate a variety of stable isomers, with those representing a dissociative chemisorption process forming the most stable configurations. Our results also show site-specific bonding of oxygen to the B(13)((+/0/-)) cluster. The effect of sequential ionization on the formation of products is pronounced. In ionic B(13) clusters, in addition to energetics, the spin of the reactants and products plays a vital role in determining the most favorable product channel. In addition, this study reveals a richness of phenomena requiring a unified consideration of energy, geometry, spin conversion, and details of the electronic structure not previously illustrated for the reactivity of boron clusters.

Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

“…Phosphorene has a puckered surface (Figure 3(a)), and addition of an O atom at each atomic site leads to a configuration of PO with a slight increase in the P-P bond length (2.32, 2.37 Å) as compared those for the bare phosphorene. The length of P-O bond is 1.51 Å (Figure 3(b)) which is similar to the C-O bond length of 1.47 Å in graphene oxide [29], and is slightly larger than the distance between B-O of 1.40 Å for O 2 adsorbed on the B 13 cluster [30].…”

“…3(b)) which is similar to the C-O bond length of 1.47 Å in graphene oxide, 29 and is slightly larger than the B-O distance of 1.40 Å for O 2 adsorbed on a B 13 cluster. 30 As seen from the side view of Fig. 3(b), PO is deformed compared to the bare phosphorene with changes in bond angles between the P atoms.…”

Strong chemisorption of CO2 on B10–B13 planar-type clusters

“…The binding energies we have found here for the chemisorbed CO 2 molecule on the neutral, metal-free planar-type clusters (in the range 1.1 -1.6 eV for B 10−13 ) are significantly larger than previously obtained for 3D-type cluster structures (∼0.4 eV for B 40 and ∼0.8 eV for B 80 [6,37,38]). To the best of our knowledge, this is the first study that provides evidence of the strong chemical binding of the CO 2 molecule to planar-type B clusters, although good adsorption was theoretically found for a few diatomic molecules on selected B clusters [45][46][47]. The CO 2 binding energies to B 11−13 we obtained are also larger than those reported for the chemically engineered TM-B − 8-9 clusters and for the metallated/charged fullerenes (1.1 − 1.2 eV) [37][38][39].…”

Electronic structure, stability, and oxidation of boron-magnesium clusters and cluster solids

“…In order to increase the rate of energy release, one strategy is to form clusters or nanoparticles. [19][20][21] Boron particles, however, are difficult to ignite and when ignited, the surface of the particles burns leaving the unoxidized core. [22][23][24] These features have discouraged their wide application as energetic material.…”