The term hypercoordination refers to the extent of the coordination of an element by its
normal value. In the hypercoordination sphere, the element can achieve planar and/or non …

The presence of a delocalized π-bond is often considered an essential criterion for
achieving planar hypercoordination. Herein, we show that σ-delocalization could be …

Herein we introduce a strategy employing lithium atoms as a scaffold to stabilize an embryo
for boron tubes. The systematical exploration of the potential energy surface via evolutionary …

We report the first planar hexacoordinate gallium (phGa) center in the global minimum of the
GaBe6Au6+ cluster which has a star-like D6h geometry with 1A1g electronic state …

Density functional theory (DFT) is used to explore the structure, stability, and bonding in
CSiGaAl2−/0 and CGeGaAl2−/0 systems having planar tetracoordinate carbon (ptC). The …

The AlnC5−(n= 1–5) clusters were detected in the gas-phase and were investigated via
mass-selected anion photoelectron spectroscopy. The structures of AlnC5−/0 (n= 1–5) were …

The first step in comprehending the properties of Au10 clusters is understanding the lowest
energy structure at low and high temperatures. Functional materials operate at finite …

Herein the performance of a modification within the hybrid algorithm implemented in the
AUTOMATON program is introduced and evaluated. For the creation of the initial population …

Lowest-energy structures, the distribution of isomers, and their molecular properties depend
significantly on geometry and temperature. Total energy computations using DFT …

In this work, we use high-level ab initio procedures to show that the high-energy isomers of
C7H2 with a planar tetracoordinate carbon (ptC) atom serve as reactive intermediate …