Exploring the potential use of Fe-decorated B borospherene as a prospective catalyst for oxidation of methane to methanol.

First-principles calculations based on density functional theory were utilized to evaluate whether an iron atom decorated B borospherene can be employed as a catalyst for converting methane (CH) to methanol (CHOH) in the presence of NO or O molecule. Geometry optimizations indicated that NO and O are both chemisorbed on the Fe atom of the catalyst, whereas CH is physisorbed. Using NO as the oxidant, the oxidation of CH begins with NO decomposition on the catalyst, which has an activation barrier of 0.

Ng (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous CN fullerene: A quantum chemical study.

This study focused on the theoretical viability of Ng@CN (Ng = Ne, Ar, Kr, Xe, and Rn; n = 1, 2) complexes using density functional theory at the computational level of ωB97X-D/def2-TZVP. Thermodynamic and kinetic stabilities of these complexes have been evaluated by calculating the interaction energy of Ng atoms encapsulated CN cage (ΔE), and the corresponding dissociation energy barrier (ΔG), respectively. The obtained results predict that although these complexes are thermodynamically unstable compared to their dissociation into free Ng atoms and the bare CN cage, but once formed, they are protected by the activation energy barrier of the corresponding dissociation process.

The teetotum cluster LiFeB and its possible use for constructing boron nanowires.

Systematic density functional theory (DFT) calculations using the TPSSh functional and the def2-TZVP basis set were carried out to identify the global energy minimum structure of the Li2FeB14 cluster. Keeping the double ring tubular shape of FeB14, capping of two Li atoms leads to a teetotum form at a low spin state, in which the Fe atom is endohedrally covered by two B7 strings, and both Li atoms are attached to Fe along the C7 axis at both sides. Calculated results show that strong electrostatic interactions between 2Li+ and Fe2- arising from Li electron transfer upon doping particularly provide a key driving force for stabilizing this charge-transfer structure.

The scandium doped boron cluster BSc: a fruit can-like structure.

A systematic exploration of the potential energy surface through evolutionary search algorithms was carried out to identify the most stable B27Sc2+ structure. A nearly perfect boron box was found featuring a triple ring tubular shape with high D9h symmetry formed by three B9 strings connected with each other and the box is capped by an Sc-Sc dimer. Each Sc atom is placed at the centre of a B9 terminal string along the C9 axis.

Shannon entropy as a new measure of aromaticity, Shannon aromaticity.

Based on the local Shannon entropy concept in information theory, a new measure of aromaticity is introduced. This index, which describes the probability of electronic charge distribution between atoms in a given ring, is called Shannon aromaticity (SA). Using B3LYP method and different basis sets (6-31G**, 6-31+G** and 6-311++G**), the SA values of some five-membered heterocycles, C(4)H(4)X, are calculated.

A new scale of electronegativity based on electrophilicity index.

By calculating the energies of neutral and different ionic forms (M2+, M+, M, M-, and M2-) of 32 elements (using B3LYP/6-311++G** level of theory) and taking energy (E) to be a Morse-like function of the number of electrons (N), the electrophilicity values (omega) are calculated for these atoms. The obtained electrophilicities show a good linearity with some commonly used electronegativity scales such as Pauling and Allred-Rochow. Using these electrophilicities, the ionicities of some diatomic molecules are calculated, which are in good agreement with the experimental data.