Structures and stability of Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>C and Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>N clusters

We report results of the atomic and electronic structures of Al₇C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is found to be the one in which carbon atom occupies an interstitial position in Al₇ cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al₇C^- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al₇C^- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al₇N which has the same number of valence electrons as in Al₇C^- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al₇N)₂ to study interaction between magic clusters. Received 28 July 2001     

Analytical modeling and simulation of subthreshold characteristics of back-gated SSGOI and SSOI MOSFETs: A comparative study

The Silicon–Germanium-on-Insulator (SGOI) and Silicon-on-Insulator (SOI) based MOS structures are spearheading the strained-Si technology. The present work compares the subthreshold characteristics of two short-channel back-gated (BG) strained-Si-on-SGOI (SSGOI) and BG strained-Si-on-Insulator (SSOI) MOSFETs, and provides some solutions to overcome the degradation in subthreshold characteristics with the unrelenting downscaling of the devices. Subthreshold behaviors of the MOS structures are based on surface potential model which is determined by solving the 2D Poisson's equation with suitable boundary conditions by evanescent mode analysis for both of the MOS structures. The closed form expressions for threshold voltage, subthreshold current and subthreshold swing have been derived for symmetrical as well as independent gate operation (IGO). In addition, the Electrostatic integrity (EI) factors for SSOI and SSGOI MOS structures have been estimated and compared with Double-Gate (DG) MOSFET. The numerical simulation results, obtained by ATLAS?, a 2D device simulator from Silvaco, have been used to assess the validity of the models.     

PHOTOACOUSTIC SPECTROSCOPIC STUDIES OF POLYCYCLIC AROMATIC HYDROCARBONS: NAPHTHALENE CATION

The photoacoustic (PA) spectrum of naphthalene cation in boric acid glass, in the region 250–400 nm is reported for the first tune and compared with its optical absorption spectrum. The energy levels for the ions are calculated using open shell Wasilewski method with limited configuration interaction and used to interpret the observed PA spectrum.     

振动波包法模拟氢溴酸光解离动力学

研究了在零度和非零度时的双原子分子离子HBr⁺在不同包络函数的超快激光脉冲作用下的光解离动力学. 主要计算了HBr⁺电子基态时的参数. 利用从头算理论在CCSD/6-311++G(3df,2pd)水平计算了HBr+的势能值,用Morse参数模拟后,与非依时傅立叶格点哈密顿方法获得的束缚态振动能量本征值进行比较. 另外,探索了温度、脉冲包络函数和光强度对光解离过程的影响.     

Magnetocaloric effect and multifunctional properties of Ni–Mn-based Heusler alloys

The studies of magnetocaloric properties, phase transitions, and phenomena related to magnetic heterogeneity in the vicinity of the martensitic transition (MT) in Ni–Mn–In and Ni–Mn–Ga off-stoichiometric Heusler alloys are summarized. The crystal structure, magnetocaloric effect (MCE), and magnetotransport properties were studied for the following alloys: Ni₅₀Mn_50−xIn_x, Ni_50−xCo_xMn₃₅In₁₅, Ni₅₀Mn_35−xCo_xIn₁₅, Ni₅₀Mn₃₅In₁₄Z (Z=Al, Ge), Ni₅₀Mn₃₅In_15−xSi_x, Ni_50−xCo_xMn_25+yGa_25−y, and Ni_50–xCo_xMn_32−yFeyGa₁₈. It was found that the magnetic entropy change, ΔS, associated with the inverse MCE in the vicinity of the temperature of the magneto-structural transition, TM, persists in a range of (125-5) J/(kg K) for a magnetic field change ΔH=5 T. The corresponding temperature varies with composition from 143 to 400 K. The MT in Ni₅₀Mn_50−xIn_x (x=13.5) results in a transition between two paramagnetic states. Associated with the paramagnetic austenite-paramagnetic martensite transition ΔS=24 J/(kg K) was detected for ΔH=5 T at T=350 K. The variation in composition of Ni₂MnGa can drastically change the magnetic state of the martensitic phase below and in the vicinity of TM. The presence of the martensitic phase with magnetic moment much smaller than that in the austenitic phase above TM leads to the large inverse MCE in the Ni₄₂Co₈Mn_32−yFeyGa₁₈ system. The adiabatic change of temperature (ΔT_ad) in the vicinity of TC and TM of Ni₅₀Mn₃₅In₁₅ and Ni₅₀Mn₃₅In₁₄Z (Z=Al, Ge) was found to be ΔT_ad=−2 K and 2 K for ΔH=1.8 T, respectively. It was observed that |ΔT_ad|≈1 K for ΔH=1 T for both types of transitions. The results on resistivity, magnetoresistance, Hall resistivity in some In-based alloys are discussed.     

Study of size dependent features of swift heavy ion irradiation in nanosized zinc ferrite

In the present work zinc ferrite nanoparticles of different crystallite size were irradiated with 200 MeV Ag¹⁵⁺ ion beam. The structural and magnetic characterization performed for these samples indicate the presence of size dependent irradiation induced changes in the nanoparticles. The superparamgnetic nanoparticles do not alter their behavior after irradiation; however paramagnetic samples exhibit weak ferrimagnetism in the irradiated specimen. Results obtained from these measurements are in agreement with results obtained from the electron paramagnetic resonance spectroscopy.     

Hydroxyl ion conduction in ytterbium-doped strontium cerate at T<580 K in H2O/air atmosphere

Open circuit voltage (OCV) measurements in H₂O/air concentration cells at T<580 K using Yb-doped SrCeO₃ electrolyte indicate that under these conditions, protons are transported through the electrolyte as -ve ions, possibly as hydroxyl (OH⁻) ions. The H⁺ ionic transport, which is generally reported, becomes the dominant mode for H₂O/air concentration cells at temperatures greater than 750 K or when H₂O/air electrodes are replaced by H₂/Ar, and the anomalous OCV sign disappears. The combination of low temperature and the presence of hydrogen and oxygen as provided by the H₂O/air system appears to be necessary for the postulated hydroxyl ion electrode reactions to take place. In addition to OCV measurements, results from impedance spectroscopy are used to provide evidence in support of the suggested hydroxyl ion mode of protonic transport under the specified conditions. These findings are directly relevant in the development of novel humidity sensors in the temperature range 450–580K and is reported in a separate paper in this conference. Paper presented at the 3rd Euroconference on Solid State Ionics, Teulada, Sardinia, Italy, Sept. 15–22, 1996