Boron-Decorated Pillared Graphene as the Basic Element for Supercapacitors: An Ab Initio Study

In this work, using the first-principle density functional theory (DFT) method, we study the properties of a new material based on pillared graphene and the icosahedral clusters of boron B12 as a supercapacitor electrode material. The new composite material demonstrates a high specific quantum capacitance, specific charge density, and a negative value of heat of formation, which indicates its efficiency. It is shown that the density of electronic states increases during the addition of clusters, which predictably leads to an increase in the electrode conductivity. We predict that the use of a composite based on pillared graphene and boron will increase the efficiency of existing supercapacitors.

Unprecedented Icosahedral Clusters Built of Polyantimony: From Single [Ni0.5@{Sb6Ni6(CO)8}]4− and [Ni@{Sb7Ni5(CO)6}]3− to Sb84−-linked Dimer [(Sb8){Sb7Ni5(CO)4}2]6−

The reactions of K2ZnSb (0.234 mol) and Ni(CO)2(PPh3)2 (x mol) in ethylenediamine (en) solutions of 18-crown-6 at 60°C yielded half-centered [Ni0.5@{Sb6Ni6(CO)8}]4− ( x = 0.023, 1) and fully embedded [Ni@{Sb7Ni5(CO)6}]3−...

Quasi-Icosahedral Clusters in Zr-Based Metallic Glasses

The icosahedral short-range order structure is one of the important local structural units in the field of metallic glasses. Based on the Voronoi tessellation method, the connection modes between shell atoms of Voronoi indexed clusters in ZrCu binary and ZrCuAl ternary metallic glasses were characterized systematically. It was revealed that Voronoi clusters with different connection modes can potentially have the same Voronoi index. By investigating the connection modes of clusters, three types of Voronoi indexed clusters can be defined as quasi-icosahedral clusters, which have the most similar five-fold environments to full icosahedral clusters. It was also found that the full icosahedral clusters and the quasi-icosahedral clusters had similar values for some structural parameters, and that these clusters contain almost all the atoms in these structural models, enhancing the space filling efficiency. Full icosahedral and quasi-icosahedral clusters should be regarded as the building blocks of atomic structures contributing to glass formation in amorphous alloys. This work is helpful for investigating and understanding the various macroscopic properties of metallic glasses at the atomic cluster level.