Carbon centres in typical organic molecules have a coordination number that can reach a
maximum of four, in which case the bonded atoms are situated at the vertices of a …

Designing new materials with novel topological properties and reduced dimensionality is
always desirable for material innovation. Here we report the design of a two-dimensional …

By means of density functional theory (DFT) computations and global minimum search using
particle-swarm optimization (PSO) method, we predicted three FeB6 monolayers, namely α …

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 …

Herein, the first global minima containing a planar hexacoordinate carbon (phC) atom are
reported. The fifteen structures belong to the CE3M3+ (E= S–Te and M= Li–Cs) series and …

Density functional theory (DFT) based calculations have been carried out to explore the
potential energy surface (PES) of CSinGe4− n2+/+/0 (n= 1–3) systems. The global minimum …

Planar or tetrahedral? A ternary 17-electron CBe 5 H 4 + cluster with planar
pentacoordinate carbon - Chemical Communications (RSC Publishing) DOI:10.1039/D0CC02973D …

We report a σ+ π double aromatic CB5S5+ cluster, the first global minimum unusually
having a planar hypercoordinate carbon inside a boron wheel. Five peripheral sulfur atoms …

Among the list of planar tetracoordinate atoms, fluorine is missing. So far, there are no
theoretical or experimental reports suggesting their existence. Herein, we introduce the first …

At present, the concept of planar hypercoordination in chemistry meets the fast development
of two-dimensional (2D) nanomaterials, leading to considerable interest in searching for 2D …