The calculations of the rate coefficients for dielectronic recombination (DR) along the NiI isoelectronic sequence in the ground state Au51+ through Cu-like 3d9nln'f (n,n'=4,5,6) inner-shell excited configurations are performed using the spin-orbit-split array (SOSA) model. Resonant and nonresonant radiative stabilizing transitions and decays to autoionizing levels followed by radiative cascades are included. Collisional transitions following electron capture are neglected. The trend of the DR rate coefficients and the ratio of dielectronic satellite lines intensities with the change of the electron temperature are discussed.
The impact of electronic pressure and electronic pressure gradient induced by laser excitation on the dynamic response of metals (Cu and Ni) has been numerically investigated using two complementary approaches. In the framework of DFPT, for electronic temperatures up to 6 eV, we demonstrate that electronic pressure results in a higher lattice stability. In other words, the electronic pressure has a negative influence on the phonon entropy and induces an increase in the shear modulus, which improves the melting temperature and lattice vibration frequency. Given the relaxation of electronic pressure during an extreme non-equilibrium state, we adopt a modified 2T-MD model to identify the contribution of the electronic pressure gradient to the atomic dynamics during fs laser excitation. Our results indicate the presence of rapid destabilization of the structure of Cu and Ni nano-films along the electronic pressure gradients. Specifically, the nucleation of the voids and heterogeneous nucleation occur at the surface layer, at a depth of several nanometers, for Cu and Ni, respectively. With the coexistence of a-thermal and thermal effects on scales, two different ultrafast destructuring processes of Cu and Ni both interrelate a hot electronic blast force and classical electron-ion dynamics.
The adsorption behavior of H 2 on the LiB (001) surface was investigated with density functional theory (DFT) method. It was found that the site of H 2 adsorbed on the Li-B bridge II was easier than the other four sites ( Li top, B top, hollow vertical and Li-B bridge I). H 2 adsorbed on the Li-B bridge II site was a strong chemical adsorption. The adsorption energy was 2.190 eV, and the H , B atoms exhibited covalent characteristics, the H – H atoms have a little interaction, and the H 2 was 0.331 Å below the surface of Li-B bridge II. The charge density, band structure, totals and partial density of states were calculated utilizing the first principle method. These calculations showed that the H interacted with the surface atoms, and partially saturated the dangling bonds with the surface atoms. The interaction between H and the surface atoms were mainly attributed to the H 1 s, B 2 s and B 2 p states. The calculated band gap was 0.075 eV and 0.199 eV before and after adsorption.
The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie–Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2V, 2A1), such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N–O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio (CBS-Q) method.
The grain boundary (GB) composed of topological defects is likely to form where a merge occurred between two separate grains during the chemical vapor deposition fabrication process of in-planar two-dimensional heterostructural nanomaterials. Here, a systematic investigation regarding the geometrical stability, electronic, and magnetic properties of 3d transition metal (TM)-decorated in-planar graphene/hexagonal boron nitride bicrystalline heterostructure (GBN) was performed. The GGA + U approach is employed as the computation method. We selected a periodical grain boundary consisting of pentagon–heptagon or pentagon–octagon topological defects as the hybrid interface between graphene and h-BN domains, and we considered nine atoms, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu, for the TM addition. The GB was found to be the trapped region for all TM impurities during the adsorption process. The binding strength and charge transfer of adsorbed atoms were remarkably enhanced by the GB local topological defects. The adsorption of all nine TM atoms introduces a transformation from nonmagnetic states of pristine GBN to varying magnetization of TM–GBN. Spin-splitting band structures are found in all TM adsorption systems. Multiple electronic states can be achieved, including spin-polarized half-metallic states, half-semiconductor states, and metallic states. Both the charge injection from TM to GBN substrate and electron rearrangement between s, p, and d orbitals of impurity can work on the rich electronic and magnetic properties. Our findings indicate that it is feasible to obtain peculiar electronic and magnetic properties by surface TM addition, which can increase the utilization of in-planar graphene/h-BN heterostructure in spin-electronic materials and nanomagnet areas.
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