Related papers: Chemical bonding in three-membered ring systems
The generalized tight-binding model is developed to investigate the rich and unique electronic properties of AB-bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and…
Dynamic properties of chemical reactions and appropriate relationships for open chemical equilibrium are discussed in approach of the chemical dynamics. New way to calculate composition of chemical systems in open equilibrium, based on the…
We investigate geometric configurations of $\alpha$ ($^4$He nucleus) clusters in the second $J^\pi=2^+$ state of $^{12}$C, which has been discussed as a rotational band member of the second $0^+$ state, the Hoyle state. The ground and…
The interplay of spin-orbit-coupling and strong electronic correlations is studied for the single-layer and the bilayer compound of the strontium ruthenate Ruddlesden-Popper series by a combination of first-principles band-structure theory…
We present an ab initio study of the HeH$^+$ molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 $^1 \Sigma^+$, 19 $^3\Sigma^+$, 12…
Investigation of intermolecular electron spin interaction is of fundamental importance in both science and technology.Here, radical pairs of all-trans retinoic acid molecules on Au(111) are created using an ultra-low temperature scanning…
We present the first measurements of cyclotron resonance of electrons and holes in bilayer graphene. In magnetic fields up to B = 18 T we observe four distinct intraband transitions in both the conduction and valence bands. The transition…
We have studied electron-induced ion-pair dissociation dynamics of CO using the state-of-art velocity map imaging technique in combination with a time-of-flight-based two-field mass spectrometer. Extracting the characteristics for O$^-$/CO…
The spin-orbit couplings (SOCs) of hydrogenated and fluorinated graphenes are calculated from the first principles method. It is found that the SOC-induced band splittings near their Fermi energies can be significantly enhanced to the order…
The occurence of "exotic" shapes in light N=Z alpha-like nuclei is investigated for 24Mg+12C and 32S+24Mg. Various approaches of superdeformed and hyperdeformed bands associated with quasimolecular resonant structures with low spin are…
High-spin states in 84Rb are studied by using the 70Zn(18O, p3n)84Rb reaction at a beam energy of 75 MeV. Three high-lying negative-parity bands are established, whose level spacings are very regular, i.e., there is no signature splitting.…
Dynamical chiral symmetry breaking (DCSB) is one of the keystones of low-energy hadronic phenomena. Dyson-Schwinger equations provide a model-independent quark-level understanding and correlate that with the behaviour of the pion's…
A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\Sigma^+$)$ \to ^6$Li$_2(^1\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and…
We investigate to what extent 18Ne can be descibed as a three-body system made of an inert 16O-core and two protons. We compare to experimental data and occasionally to shell model results. We obtain three-body wave functions with the…
We report the Bose-Einstein condensate (BEC) in the Bloch bands with off-diagonal periodic potential (ODPP), which simultaneously plays the role of spin-orbit coupling (SOC) and Zeeman field. This model can be realized using two independent…
We show that the interaction of polar alkali dimers in the quintet spin state leads to the formation of a deeply bound reaction complex. The reaction complex can decompose adiabatically into homonuclear alkali dimers (for all molecules…
A novel carbon allotrope, hexagonal C12, is proposed from crystal chemistry and quantum density functional theory DFT calculations of ground state and physical properties. The structure exhibits corner sharing distorted tetrahedra with the…
Silicene is becoming one of the most important two-dimensional materials. In this work, EEL Spectra were calculated for alfa-silicene (flat), and beta-silicene (low-buckled, and theoretically the most stable). Band structures were…
We report the structural and magnetic properties of a new class of cobaltates with the chemical formula (BaSr)4-xLa2xCo4O15 (x = 0, 0.5 and 1). These compounds crystallize in a hexagonal structure in which cobalt ions are distributed among…
We develop a six-band $\mathbf{k} \cdot \mathbf{p}$ model to describe the electronic structure and optical response of chiral multifold semimetals, such as RhSi. By means of invariants method we construct the effective Hamiltonian…