Related papers: Cs in high oxidation states and as a p-block eleme…
Alkali halides $MX$, have been viewed as typical ionic compounds, characterized by 1:1 ratio necessary for charge balance between M$^+$ and X$^-$. It was proposed that group I elements like Cs can be oxidized further under high pressure.…
High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effects cause unconventional compositions in novel compounds that…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
The possibility of Group 12 elements, such as Zn, Cd, and Hg existing in an oxidation state of +III or higher and hence transforming them into transition metals has fascinated chemists for decades. It took nearly 20 years before experiment…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
In this work, we demonstrate a remarkable change of chemical trend of Iron under high pressure that is of great importance for understanding the distribution of elements in the Earth's mantle and core. Using first principles crystal…
At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with the bcc structure. Chlorine is a molecular crystal,…
The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…
Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…
An isolated calcium (Ca) atom has empty d-orbitals under ambient conditions. However, s-d band hybridization has been observed in both elemental Ca and compounds by manipulating thermodynamic conditions. Here, we reveal that the Ca 3d-band…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
High-resolution mass spectra of helium droplets doped with C$_{60}$ and formic acid (FA) are ionized by electrons. Positive ion mass spectra reveal cluster ions [(C$_{60}$)$_p$FA$_n$]$^+$ together with their hydrogenated and dehydrogenated…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
K-Cl is a simple system displaying all four main types of bonding, as it contains (i) metallic potassium, (ii) elemental chlorine made of covalently bonded Cl2 molecules held together by van der Waals forces, and (iii) an archetypal ionic…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
The binding constant of copper(II) ions to C-PC were determined at different ionic strengths from binding isotherms by equilibrium dialysis and flame atomic absorption spectroscopy. Fluorescence and absorbtion spectroscopy provides insight…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…