Adsorption characteristics of atomic nitrogen on ruthenium surfaces

We have studied the adsorption, vibration, and diffusion of N atoms on Ru(0 0 0 1), , and surfaces by means of the 5-parameter Morse potential (5-MP) of interaction between atomic nitrogen and a metal surface. The adsorption sites, adsorption geometry, binding energy and eigenvibration of atomic nitrogen on the different ruthenium surfaces are calculated. It is shown that atomic nitrogen always preferably occupies the high coordination sites on Ru surfaces. The 4-fold site is the preferable adsorption site for atomic nitrogen on both open and surfaces while 3-fold site is the most stable adsorption site for atomic nitrogen on both Ru(0 0 0 1) and surfaces. Moreover, we find the lowest energy pathway of diffusion and diffusion barriers of atomic nitrogen on the surfaces.     

First-principles study of arsenic impurity clusters in molecular beam epitaxy (MBE) grown HgCdTe

The understanding of the microstructures of the arsenic tetramer , dimer , and singlet of HgCdTe is important to explain the high electrical compensation of molecular beam epitaxy (MBE) samples and the conversion to p-type behavior. The stable configurations were obtained from the first-principles calculations for the arsenic cluster defects [ (n=1, 2, and 4)] in as-grown HgCdTe. According to the defect formation energies calculated under Te-rich conditions, the most probable configurations of , , and have been established. For the optimized and the energy is favorable to combine in a nearest neighboring mercury vacancy , and the corresponding configurations can be used to explain the self-compensated n-type characteristics in as-grown materials. is likely to be more abundant than in as-grown materials, but arsenic atoms are more strongly bounded in than in , thus more substantial activation energy is needed for than that for . The atomic relaxations as well as the structural stability of the arsenic defects have also been investigated.     

Near-infrared diode laser spectroscopy of the HCSi radical

The , , and band spectra of HCSi radical were investigated by means of near-infrared diode laser spectroscopy to determine precise molecular constants for the and states. The detailed analysis of the rotationally resolved band spectra, studied for the first time in the present investigation, leads to the precise determination of molecular constants for the state associated with the Renner-Teller interaction. We obtained −0.15126663(53) and 495.00698(30) cm⁻¹ as the Renner-Teller parameter ε and the bending vibrational frequency ω₂, respectively. Based on the molecular constants for the and states, the rotational levels of the state were analyzed to obtain molecular constants and information on upper state perturbations. Using the available spectroscopic data, valence force fields for both the and states were estimated to aid in understanding the vibrational energy levels of the HCSi radical.     

MRCI studies on the electronic structure of AlN and AlN, and the electron affinity of AlN

Using multireference configuration-interaction methods and double to triple-zeta basis sets with semidiffuse and polarization functions, potential energies and spectroscopic constants for low-lying doublet, and quartet states of AlN⁻ were calculated. has R_e=3.280 bohr and . lies 0.17 eV above the ground state. Using an estimated electron affinity of 2.1 eV for AlN, four states of AlN⁻ are found to be stable, namely , , , and . Comparisons with the isovalent anions BN⁻ (three stable states) and AlP⁻ (seven stable states) are made. Photo-detachment of an electron from the state of AlN⁻ can lead to an accurate determination of the energy difference between the two close-lying lowest states of AlN, and , predicted here to be 0.09 eV apart.     

Time-resolved spectroscopy of Al, Ti, and Mo X pinch radiation using an X-ray streak camera

Time-resolved spectroscopic measurements of the radiation emitted from Al, Ti, and Mo X pinches have been made with time resolution. The radiation is emitted from micropinch plasmas with sizes of order in times in the 10- range. Spectra implied that dense, plasmas were produced, such as a lifetime, 1.5- electron temperature and near solid-density Ti plasma. The experimental systems and analysis methods are described in detail, including line ratio calculations for μm-scale Ti and Al plasmas with ion densities of 10¹⁹-10²⁴ cm⁻³ and electron temperatures.     

Dependence on average atomic number of coherent/incoherent scattering intensity ratios in compounds

We have investigated the dependence on average atomic number of coherent/incoherent scattering intensity ratios in molecules. A Am-241 source is used to provide γ-rays. Several compounds having different average atomic numbers were used as scatterers. Scattering γ-rays were counted by a Si(Li) detector (FWHM at ). We observed an increase in the coherent/incoherent scattering intensity ratios with increasing average atomic number.