Structural stability of C-60 films under the bombardment of 1.95 GeV Kr ions

The structural stability of C-60 films under the bombardment of 1.95 GeV Kr ions is investigated. The irradiated C-60 films were analyzed by Fourier Transform Infrared (FTIR) spectroscopy and Raman scattering technique. The analytical results indicate that the irradiation induced a decrease of icosahedral symmetry of C-60 molecule and damage of C-60 films; different vibration modes of C-60 molecule have different irradiation sensitivities; the mean efficient damage radius obtained from experimental data is about 1.47 nm, which is in good agreement with thermal spike model prediction.

Structural stability and electronic properties of Ba2MIrO6 (M = La, Y) by first principles

We investigate the structural stability and electronic properties of ordered perovskite-type compounds Ba2MIrO6 (M = La, Y) by use of density functional theory. Cubic (Fm-3m), rhombohedral (R-3) and monoclinic (P2(1)/n) phases are considered for each compound. It was found that the most energetically stable phase for Ba2YIrO6 and Ba2LaIrO6 is P2(1)/n andR-3, respectively. It is also interesting to find that Ba2YIrO6 in R-3 phase, which was not reported in experiment, has a slightly lower energy than experimentally observed cubic Fm-3m phase.

Structural stability and electronic properties of Co2N, Rh2N and Ir2N

The structural stability and electronic properties of Co2N, Rh2N and Ir2N were Studied by using the first principles based on the density functional theory. Two Structures were considered for each nitride, orthorhombic Pnnm phase and cubic Pa (3) over bar phase. The results show that they are all mechanically stable. Co2N in both phases are thermodynamically stable due to the negative formation energy, while the remaining two compounds are thermodynamically unstable.

Structural stability and magnetic coupling in CaCu3Co4O12 from first principles

The structural, electronic and magnetic properties of CaCu3Co4O12 were studied by use of the full-potential linearized augmented plane wave method. The calculated results indicate that CaCu3Co4O12 is stable both thermodynamically and mechanically. Both GGA (generalized gradient approximation) and GGA + U methods predict that CaCu3Co4O12 is metallic. The ferromagnetic configuration is only slightly more stable in energy compared with the non-magnetic configuration (3.7 meV), suggesting that they are competitive for being the ground state. Co is in the low spin state (S = 1/2).

Structural stability and electronic state of transition metal trimers

Ground state geometries were searched for transition metal trimers Sc-3, Y-3, La-3, Lu-3, Ti-3, Zr-3, and Hf-3 by density functional methods. For all the studied trimers, our calculation indicates that the ground state geometries are either equilateral triangle (Zr-3 and Hf-3) or near equilateral triangle (Ti-3, Sc-3, Y-3, La-3, and Lu-3). For rare earth trimers Sc-3, Y-3, La-3, and Lu-3, isosceles triangle (near equilateral triangle) at quartet state is the ground state. Isosceles triangle at doublet state is the competitive candidate for the ground state. For Zr-3 and Hf-3, equilateral triangle at singlet state is the most stable. For Ti-3, isosceles triangle (near equilateral triangle) at quintet state gives the ground state. For Sc-3, Zr-3, and Hf-3, where experimental results are available, the predicted geometries are in agreement with experiment in which the ground state is equilateral triangle (Zr-3) or fluxional (Sc-3 and Hf-3). For Y-3, the calculated geometry is in agreement with experimental observation and previous theoretical study that Y-3 is a bent molecule for the ground state.

Gas source molecular beam epitaxy and thermal stability of Si1-xGex/Si superlattice materials

Gas source molecular beam epitaxy has been used to grow Si1-xGex alloys and Si1-xGex/Si multi-quantum wells (MQWs) on (100) Si substrates with Si2H6 and GeH4 as sources. Heterostructures and MQWs with mirror-like surface morphology, good crystalline qualify, and abrupt interfaces have been studied by a variety of in situ and ex situ techniques. The structural stability and strain relaxation in Si1-xGex/Si heterostructures have been investigated, and compared to that in the As ion-implanted Si1-xGex epilayers. The results show that the strain relaxation mechanism of the non-implanted Si1-xGex epilayers is different from that of the As ion-implanted Si1-xGex epilayers.

Gas source molecular beam epitaxy and thermal stability of Si1-xGex/Si superlattice materials

Gas source molecular beam epitaxy has been used to grow Si1-xGex alloys and Si1-xGex/Si multi-quantum wells (MQWs) on (100) Si substrates with Si2H6 and GeH4 as sources. Heterostructures and MQWs with mirror-like surface morphology, good crystalline qualify, and abrupt interfaces have been studied by a variety of in situ and ex situ techniques. The structural stability and strain relaxation in Si1-xGex/Si heterostructures have been investigated, and compared to that in the As ion-implanted Si1-xGex epilayers. The results show that the strain relaxation mechanism of the non-implanted Si1-xGex epilayers is different from that of the As ion-implanted Si1-xGex epilayers.

Effects of reinforcement filler and temperature on the stability of beta-crystal in glass bead filled polypropylene

The effects of crystallization temperature (T,), glass bead content and its size on the, formation of beta-crystal and structural stability of originally formed beta-crystal in glass bead filled polypropylene (PP) were examined. The differential scanning calorimetry (DSC) measurements indicated that the amount of beta-phase in PP crystals was a function of the crystallization temperature and glass bead content. For a constant crystallization temperature, it was observed that the amount of beta-crystal initially increased with increase in glass bead content up to 30 wt.%, and then decreased slightly with further increase in the filler content. From the DSC data, a disorder parameter (S) was derived to define the structural stability of originally formed beta-crystals. The structural stability of originally formed beta-crystals was enhanced with increase in either the crystallization temperature or the glass bead content. Also, the influence of glass bead size (4-66 mu m) on the formation and stability of beta-crystals in PP/glass bead blends was studied. Large glass bead particles suppressed the formation and decreased the stability of beta-crystals.

Molecular Dynamics Simulation of Barnacle Cement

Barnacle cement is an underwater adhesive that is used for permanent settlement. Its main components are insoluble protein complexes that have not been fully studied. In present article, we chose two proteins of barnacle cement for study, 36-KD protein and Mrcp-100K protein. In order to investigate the characteristic of above two proteins, we introduced the method of molecular modeling. And the simulation package GROMACS was used to simulate the behavior of these proteins. In this article, before the simulations, we introduce some theories to predict the time scale for polymer relaxation. During the simulation, we mainly focus on two properties of these two proteins: structural stability and adhesive force to substrate. First, we simulate the structural stability of two proteins in water, and then the stability of 36-KD protein in seawater environment is investigated.We find that the stability varies in the different environments. Next, to study adhesive ability of two proteins, we simulate the process of peeling the two proteins from the substrate (graphite). Then, we analyze the main reasons of these results. We find that hydrogen bonds in proteins play an important role in the protein stability. In the process of the peeling, we use Lennard–Jones 12-6 potential to calculate the van der Waals interactions between proteins and substrate.

Molecular Dynamics Simulation of Barnacle Cement

Barnacle cement is an underwater adhesive that is used for permanent settlement. Its main components are insoluble protein complexes that have not been fully studied. In present article, we chose two proteins of barnacle cement for study, 36-KD protein and Mrcp-100K protein. In order to investigate the characteristic of above two proteins, we introduced the method of molecular modeling. And the simulation package GROMACS was used to simulate the behavior of these proteins. In this article, before the simulations, we introduce some theories to predict the time scale for polymer relaxation. During the simulation, we mainly focus on two properties of these two proteins: structural stability and adhesive force to substrate. First, we simulate the structural stability of two proteins in water, and then the stability of 36-KD protein in seawater environment is investigated. We find that the stability varies in the different environments. Next, to study adhesive ability of two proteins, we simulate the process of peeling the two proteins from the substrate (graphite). Then, we analyze the main reasons of these results. We find that hydrogen bonds in proteins play an important role in the protein stability. In the process of the peeling, we use Lennard-Jones 12-6 potential to calculate the van der Waals interactions between proteins and substrate.

First-principles LDA plus U and GGA plus U study of neptunium dioxide

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon-dispersion curves of NpO2. The local-density approximation+U and the generalized gradient approximation+U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Np 5f electrons. By choosing the Hubbard U parameter around 4 eV, the orbital occupancy characters of Np 5f and O 2p are in good agreement with recent experiments [A. Seibert, T. Gouder, and F. Huber, J. Nucl. Mater. 389, 470 (2009)]. Comparing to our previous study of ThO2, we note that stronger covalency exists in NpO2 due to the more localization behavior of 5f electrons of Np in line with the localization-delocalization trend exhibited by the actinides series.