A theoretical approach to the role of different types of electrons in planar elongated boron clusters

Abstract

While the stability of planar elongated pure boron clusters is determined by their […σ2(n+1) π12(n+1) π22n] electronic configuration, the rectangle model can rationalize the π electronic configuration of rectangle-shaped structures.

Double σ-Aromaticity in a Planar Zinc-Doped Gold Cluster: Au9Zn–

“…Since it was first proposed to rationalize the apparent stability of cyclopropane, the concept of σ-aromaticity has been used to explain the bonding in a wide variety of chemical systems. − It has been particularly valuable to understand the bonding and stability of the all-metal aromatic and antiaromatic systems − and boron clusters. − Gold clusters have received tremendous attention over the past 2 decades, − because of the discovery of catalytic effects by gold nanoparticles. , One of the most surprising findings is that negatively charged gold clusters (Au n – ) can be planar up to Au 12 – . − The planarity has been generally understood to be due to the strong relativistic effects that can induce 6s–5d hybridization. − The Au 6 – cluster was in fact first proposed to be a D 6 h ring based on the observation of a single vibrational progression in photodetachment spectroscopy . A subsequent theoretical calculation found that the global minimum of Au 6 – was a triangle with D 3 h symmetry, which was confirmed by joint experimental and theoretical investigations. ,…”

Structural transformations in boron clusters induced by metal doping

“…This B cluster, experimentally and theoretically characterized, is considered a naphthalene analogue due to its 10 π-electrons. 182,183…”

Electron correlation effects in boron clusters BQn (for Q = −1, 0, 1 and n ≤ 13) based on quantum Monte Carlo simulations

“…Although many experimental and theoretical studies have been reported investigating different aspects of boron clusters, 22–31 much less has been done on the electron correlation effects. Theoretically, it is a very difficult task to obtain accurate electron-correlation energies of these clusters, e.g.…”