Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation

Molecular dynamics (MD) simulations are performed to study the interaction of His-tagged peptide with three different metal surfaces in explicit water. The equilibrium properties are analyzed by using pair correlation functions (PCF) to give an insight into the behavior of the peptide adsorption to metal surfaces in water solvent. The intermolecular interactions between peptide residues and the metal surfaces are evaluated. By pulling the peptide away from the peptide in the presence of solvent water, peeling forces are obtained and reveal the binding strength of peptide adsorption on nickel, copper and gold. From the analysis of the dynamics properties of the peptide interaction with the metal surfaces, it is shown that the affinity of peptide to Ni surface is the strongest, while on Cu and An the affinity is a little weaker. In MD simulations including metals, the His-tagged region interacts with the substrate to an extent greater than the other regions. The work presented here reveals various interactions between His-tagged peptide and Ni/Cu/Au surfaces. The interesting affinities and dynamical properties of the peptide are also derived. The results give predictions for the structure of His-tagged peptide adsorbing on three different metal surfaces and show the different affinities between them, which assist the understanding of how peptides behave on metal surfaces and of how designers select amino sequences in molecule devices design. (c) 2007 Elsevier Ltd. All rights reserved.

Strain and magnetic anisotropy of as-grown and annealed Fe films on c(4x4) reconstructed GaAs (001) surface

Fe films with the different thicknesses were grown on c(4x4) reconstructed GaAs (001) surfaces at low temperature by molecular-beam epitaxy. Well-ordered bcc structural Fe epitaxial films are confirmed by x-ray diffraction patterns and high-resolution cross-sectional transmission electron microscopy images. A large lattice expansion perpendicular to the surface in Fe film is observed. In-plane uniaxial magnetic anisotropy is determined by the difference between magnetizing energy along [110] and [110] directions, and the constant of interfacial uniaxial magnetic anisotropy is calculated to be 1.02x10(-4) J m(-2). We also find that magnetic anisotropy is not obviously influenced after in situ annealing, but in-plane strain is completely changed.

Electronic properties of sulfur passivated undoped-n(+) type GaAs surface studied by photoreflectance

Photoreflectance (PR) has been used to study surface electronic properties (electric field, Fermi level pinning, and density of surface states) of undoped-n(+) (UN+) GaAs treated in the solution of ammonium sulfide in isopropanol. Complex Fourier transformation (CFT) of PR spectra from passivated surface shows that the sulfur overlay on GaAs surface makes no contribution to Franz-Keldysh oscillations (FKOs). The barrier height measured by PR is derived from surface states directly, rather than the total barrier height, which includes the potentials derived from Ga-S and As-S dipole layers. Comparing with native oxidated surface, the passivation leads to 80 meV movement of surface Fermi level towards the conduction band minimum, and reduction by more than one order in density of surface states. (C) 2003 Elsevier Science B.V. All rights reserved.

Photoluminescence investigation of GaInP/GaAs multiple quantum wells grown on (001) and (311) B GaAs surfaces by gas source molecular beam epitaxy

Photoluminescence (PL) investigation was carried out on GaInP/GaAs multiple quantum wells structures grown on (001) and (311) B surfaces of GaAs by gas source molecular beam epitaxy. Superlattice structures of GaAs/GaInP grown on (001) GaAs substrate were also studied in comparison. Deep-level luminescence was seen to dominate the PL spectra from the quantum wells and superlattice structures that were grown on (001) GaAs substrate. In contrast, superior optical properties were exhibited in the same structures grown on (311) B GaAs surfaces. The results suggested that GaAs/GaInP quantum well structures on (311) B oriented substrates could efficiently suppress the deep-level emissions, result in narrower PL peaks indicating smooth interfaces. (C) 1998 American Institute of Physics.

Grain Boundary Effects On Plastic Deformation And Fracture Mechanisms In Cu Nanowires: Molecular Dynamics Simulations

Metallic nanowires have many attractive properties such as ultra-high yield strength and large tensile elongation. However, recent experiments show that metallic nanowires often contain grain boundaries, which are expected to significantly affect mechanical properties. By using molecular dynamics simulations, here, we demonstrate that polycrystalline Cu nanowires exhibit tensile deformation behavior distinctly different from their single-crystal counterparts. A significantly lowered yield strength was observed as a result of dislocation emission from grain boundaries rather than from free surfaces, despite of the very high surface to volume ratio. Necking starts from the grain boundary followed by fracture, resulting in reduced tensile ductility. The high stresses found in the grain boundary region clearly play a dominant role in controlling both inelastic deformation and fracture processes in nanoscale objects. These findings have implications for designing stronger and more ductile structures and devices on nanoscale.

Atomistic investigation of the effects of temperature and surface roughness on diffusion bonding between Cu and Al

Molecular dynamics (MD) simulations are carried out to analyze the diffusion bonding at Cu/Al interfaces. The results indicate that the thickness of the interfacial layer is temperature-dependent, with higher temperatures yielding larger thicknesses. At temperatures below 750 K, the interface thickness is found to increase in a stepwise manner as a function of time. At temperatures above 750 K, the thickness increases rapidly and smoothly. When surface roughness is present, the bonding process consists of three stages. In the first stage, surfaces deform under stress, resulting in increased contact areas. The second stage involves significant plastic deformation at the interface as temperature increases, resulting in the disappearance of interstices and full contact of the surface pair. The last stage entails the diffusion of atoms under constant temperature. The bonded specimens show tensile strengths reaching 88% of the ideal Cu/Al contact strength. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

MBE growth of very short period InAs/GaSb type-II superlattices on (001) GaAs substrates

First, GaSb epilayers were grown on (001) GaAs substrates by molecular beam epitaxy. We determined that the GaSb layers had very smooth surfaces using atomic force microscopy. Then, very short period InAs/ GaSb superlattices (SLs) were grown on the GaSb buffer layer. The optical and crystalline properties of the superlattices were studied by low-temperature photoluminescence spectra and high resolution transition electron microscopy. In order to determine the interface of SLs, the samples were tested by Raman-scattering spectra at room temperature. Results indicated that the peak wavelength of SLs with clear interfaces and integrated periods is between 2.0 and 2.6 mu m. The SL interface between InAs and GaSb is InSb-like.

Corrugated surfaces formed on GaAs(331)A substrates: the template for laterally ordered InGaAs nanowires

Morphology evolution of high-index GaAs(331)A surfaces during molecular beam epitaxy (MBE) growth has been investigated in order to achieve regularly distributed step-array templates and fabricate spatially ordered low-dimensional nano-structures. Atomic force microscope (AFM) measurements have shown that the step height and terrace width of GaAs layers increase monotonically with increasing substrate temperature. By using the step arrays formed on GaAs(331)A surfaces as the templates, we have fabricated highly ordered InGaAs nanowires. The improved homogeneity and the increased density of the InGaAs nanowires are attributed to the modulated strain field caused by vertical multi-stacking, as well as the effect of corrugated surface of the template. Photoluminescence (PL) tests confirmed remarkable polarization anisotropy.

Structural anisotropy and optical properties of InxGa1-xAs quantum dots on GaAs(001)

InAs and InxGa1-xAs (x = 0.2 and 0.5) self-organized quantum dots (QDs) were fabricated on GaAs(0 0 1) by molecular beam epitaxy (MBE) and characterized by atomic force microscopy (AFM), transmission electron microscopy (TEM), acid photoluminescence polarization spectrum (PLP). Both structural and optical properties of InxGa1-xAs QD layer are apparently different from those of InAs QD layer. AFM shows that InxGa1-xAs QDs tend to be aligned along the [1 (1) over bar 0] direction, while InAs QDs are distributed randomly. TEM demonstrates that there is strain modulation along [1 1 0] in the InxGa1-xAs QD layers. PLP shows that In0.5Ga0.5As islands present optical anisotropy along [1 1 0] and [1 (1) over bar 0] due to structural and strain field anisotropy for the islands. (C) 2001 Elsevier Science B.V. All rights reserved.

The effect of substrate orientation on the morphology of InAs nanostructures on (001) and (11n)A/B(n=1-5) InP substrates

Strained InAs nanostructures have been grown by solid-source molecular beam epitaxy in In0.52Al0.48As matrix on different InP substrate surfaces ((0 0 1) and (1 1 n)A/B (n = 1 - 5)). The morphology of the nanostructures was characterized using atomic force microscopy (AFM). The AFM results reveal interesting differences in the size, shape, and alignment of the nanostructures between different oriented surfaces. It was found that some faceted nanostructures tend to form on A-type surfaces, the shape and the alignment of these nanostructures show clear dependence on the substrate orientation. Samples grown on (0 0 1) and B-type surfaces showed preferentially dense round dots. Dots formed on (1 1 3)B, (1 1 3)B and (1 1 5)B surfaces have a higher dot density and size homogeneity, which shows a potential for the production of high-quality and customized self-assembled quantum dots for photonics applications. (C) 2000 Elsevier Science B.V. All rights reserved.

Photoluminescence study of InAlAs quantum dots grown on differently oriented surfaces

We reported the optical properties of self-assembled In0.55Al0.45As quantum dots grown by molecular beam epitaxy on (001) and (n11)A/B(n = 3,5)GaAs substrates. Two peaks were observed in the photoluminescence (PL) spectra from quantum dots in the (001) substrate and this suggested two sets of quantum dots different in size. For quantum dots in the high-index substrates, the PL spectra were related to the atomic-terminated surface (A or B substrate). The peaks for the B substrate surfaces were in the lower energy position than that for the (001) and A type. In addition, quantum dots in the B substrate have comparatively high quantum efficiency. These results suggested that high-index B-type substrate is more suitable for the fabrication of quantum dots than (001) and A-type substrates at the same growth condition. (C) 2000 American Vacuum Society. [S0734-211X(00)04701-6].