Influence of sublayer atoms on Si(100) surface reconstructions

Influence of sublayer atoms on Si(100) surface reconstruction has been examined with density functional theory and molecular dynamic simulation. We found that the displacements of sublayer atoms under the buckled dimer affect the motions of their neighboring atoms and thus play an important role in determining the surface reconstructions. The present results reveal the relationship between the surface dimer reconstruction and the motion of the sublayer atoms and provide an account for experimental observations of Si(100) surface reconstructions at very low temperatures.     

Protein dynamics on different timescales

Protein dynamics is studied on metmyoglobin by Mössbauer investigations with synchrotron radiation, conventional Mössbauer spectroscopy and incoherent neutron scattering. In the center of interest is the time sensitivity of mean square displacements, 〈x²〉 of special atoms in the protein molecule. Phonon assisted Mössbauer effect labels internal vibrations at the heme iron on a time scale from 6.5 fs to 0.65 ps. The incoherent neutron scattering yields quasi diffusive motions of side chain hydrogens on a time scale faster 100 ps. The quasi diffusive broad lines in the Mössbauer spectrum indicate slow motions of larger segments of the molecule between about 100 ns and 100 ps.     

Self-organized in-plane incorporation of Si atoms in GaAs by molecular beam epitaxy

The preferential attachment of Si atoms at misorientation steps on vicinal GaAs(001) surfaces has been studied by RHEED. By analysing the time evolution of the specular beam intensity and the change in surface reconstruction during Si deposition we show that a self-organized Si incorporation along the step edges takes place. The observed (3×2) structure is due to an ordered array of dimerized Si atoms with missing dimer rows. Taking into account the structure of the (3×2) unit mesh and its orientation with respect to the As-terminated or Ga-terminated steps, a characteristic minimum in the RHEED intensity recording corresponds to the number of Ga step-edge sites. Since the preferential path for Ga as well as for Si adatom diffusion is along the [110] direction, the critical terrace width for wirelike Si attachment is much larger for a misorientation toward (111)As than for a misorientation toward (111)Ga. Despite the high local impurity concentration, the Si-modified surface can be overgrown with GaAs without adverse effects on the growth front. This is promising for the fabrication of doping wires.     

Analysis of temperature and enhanced diffusion effects in sputtering of CrSi2

Previously reported experimental results on sputtering and enhanced diffusion processes in CrSi₂ during 100 keVXe⁺ bombardment at different temperatures have been quantitatively analyzed.The framework for the analysis is a simple theoretical model in which the Si atoms are considered mobile in a matrix of Cr atoms whose density is assumed constant and diffusivity is considered zero everywhere. Erosion velocity of the matrix (due to the sputtering of Cr atoms), sputtering and enhanced diffusion processes of Si atoms are taken into account in the mathematical model.In our analysis we show that the time evolution of the total number of sputtered atoms in binary solids cannot yield an unambigous conclusion as to the existence of preferential sputtering.Further, it is found that in the case of CrSi₂ the preferential sputtering of Si atoms depends on the suicide temperature.     

F原子与SiC(100)表面相互作用的分子动力学模拟

本文采用分子动力学模拟方法研究了F原子(能量在0.5—15 eV之间)与表面温度为300 K的SiC(100)表面的相互作用过程. 考察了不同能量下稳定含F反应层的形成过程和沉积、刻蚀过程的关系以及稳定含F反应层对刻蚀的影响. 揭示了低能F原子刻蚀SiC的微观动力学过程. 模拟结果表明伴随着入射F原子在表面的沉积量达到饱和,SiC表面将形成一个稳定的含F反应层. 在入射能量小于6 eV时,反应层主要成分为SiF₃,最表层为Si-F层. 入射能量大于6 eV时,反应层主要成分为SiF. 关键词： 分子动力学 刻蚀 能量 SiC     

Off equilibrium dynamics in disordered quantum spin chain

We study the non-equilibrium time evolution of the average transverse magnetisation and end-to-end correlation functions of the random Ising quantum chain. Starting with fully magnetised states, either in the x or z direction, we compute numerically the average quantities. They show similar behaviour to the homogeneous chain, that is an algebraic decay in time toward a stationary state. During the time evolution, the spatial correlations, measured from one end to the other of the chain, are building up and finally at long time they reach a size-dependent constant depending on the distance from criticality. Analytical arguments are given which support the numerical results. Received 11 July 2002 / Received in final form 9 September 2002 Published online 29 October 2002     

Quantum Equilibrium Distributions of Displacements and Momenta of Particles in Molecules and Solids

The quantum equilibrium distribution, ?Qm, of an arbitrary number, m, of momentum or displacement components is determined for atoms that are part of a polyatomic molecule or a solid. This is shown to be a multidimensional Gaussian distribution. Two cases are considered: (1) the motion of the system as a whole is given, (2) it is in itself determined by the statistical equilibrium conditions. In the first case we obtain distributions for the vibrational momenta and displacements and in the second for the total momenta, including the momenta of vibrational, translational and rotational motions. The distributions for momenta and displacements of one particle and for the maximum number of linearly independent components of momenta and displacements of all particles of the system are considered as particular cases. It is shown that the averaging of any function, F_m, depending on an arbitrary number, m, of components of displacements or momenta of particles, over the canonical ensemble is reduced to the integration of this function weighted by ?Qm over all its arguments between infinite limits.     

Disordering and annealing of a Si surface under low-energy Si bombardment

Abstract

We simulated the bombardment of Si(100)(2 × 1) by Si atoms using molecular dynamics. The kinetic energies of the projectiles were 100 and 50 eV. To model the Si–Si-interactions the empirical potential of Stillinger and Weber with the two body part of the potential splined to the universal potential was used. A geometric criterion based on the Lindemann radius was defined to study damage in the Si target. We observed clusters of disordered Si atoms in the target induced by the bombardment. Large clusters of about 50 atoms are formed in the beginning of the bombardment; they shrink and decay into smaller clusters until and equilibrium cluster size of about 10 atoms is reached. Upon annealing at elevated temperature the disordered zones dissolve into point defects.     

Ag deposited onto the (100) surface in silicon studied by Density Functional Theory and Classical Molecular Dynamics

Numerous theoretical studies have been dedicated to Ag deposited on Si(111) and the properties of this system are now well assessed. On the contrary, the interface Ag/Si(100) is more elusive and several problems of this system have not been satisfactorily solved yet. In this work the Density Functional theory with GGA corrections and Molecular Dynamics simulations with classical interatomic potentials have been applied to the evaluation of adsorption of Ag on Si(100). Small clusters representing a fragment of the exposed surface are used in GGA calculations to study the chemistry of Ag/Si bonds in dependence of the shape, bulk-terminated or dimerized, of the Si(100) surface. Isothermal molecular dynamics simulations describe the motions of the diffusing adatoms in a temperature range from T = 10 to 1000 K. The results indicate that the Ag atoms are adsorbed in a cave site among surface atoms, a feature consistent with experimental observations. Furthermore it is shown that, though there are no contradiction between the two methods, the difference between the stationary GGA and the dynamical MD evaluation is noticeable. This result has both practical and conceptual relevance.Received: 21 July 2003, Published online: 24 October 2003PACS: 71.15.Mb Density functional theory, local density approximation, gradient and other corrections - 71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations - 81.10.Aj Theory and models of crystal growth; physics of crystal growth, crystal morphology and orientation     

Etching of SiC by energetic F2: Molecular dynamics simulation

Molecular dynamics (MD) simulations were performed to investigate F₂ continuously bombarding silicon carbide (SiC) surfaces with energies in the range of 50-200 eV at normal incidence and room temperature. The Tersoff-Brenner form potential was used. The simulation results show that the uptake of F atoms, the etch yields of C and Si from the initial substrate, and the surface structure profile are sensitive to the incident energy. Like occurrence in Si etching, steady-state etching is observed and an F-containing reaction layer is formed through which Si and C atoms are removed. A carbon-rich surface layer after bombarding by F₂ is observed which is in good agreement with experiments. In the reaction layer, SiF in SiF₂ species are dominant; with increasing incident energy, the total fraction of SiF and SiF₂ increases, while the amount of SiF₃ and SiF₄ decreases. Finally, etching mechanisms are discussed.     

Molecular dynamics study of particle emission by reactive cluster ion impact

Molecular dynamics (MD) simulations of sputtering process with fluorine cluster impact onto silicon targets were performed. By iterating collisional simulations on a same target, accumulation of incident atoms and evolution of surface morphology were examined as well as emission process of precursors. When (F₂)₃₀₀ clusters were sequentially irradiated on Si(1 0 0) target at 6 keV of total incident energy, column-like surface structure covered with F atoms was formed. As the number of incident clusters increased, sputtering yield of Si atoms also increased because the target surface was well fluoridised to provide SiF_x precursors. Size distribution of emitted particles showed that SiF₂ was the major sputtered particle, but various types of silicon-fluoride compounds such like Si₂F_x, Si₃F_x and very large molecules consists of 100 atoms were also observed. This size distribution and kinetic energy distribution of desorbed materials were studied, which showed that the sputtering mechanism with reactive cluster ions is similar to that under thermal equilibrium condition at high-temperature.     

TiC lattice dynamics from ab initio calculations

Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron scattering data. The force constants have been determined from the Hellmann-Feynman forces induced by atomic displacements in a supercell. The calculated phonon density of states suggests that vibrations of Ti atoms form acoustic branches, whereas the motion of C atoms is confined to optic branches. The elastic constants have been found using the deformation method and compared with the results obtained from acoustic phonon slopes. Received 23 February 1998     

Molecular dynamics simulation of stress and grain evolution

A three-dimensional molecular dynamics simulation is carried out to study the evolution of grains and stresses during the deposition of atoms on the (100) plane of a fcc regular crystal, using the cubic system with x–y periodic boundary conditions. At the bottom an atomic surface and at the top a reflecting wall are assumed. Atoms in the system interact via the Lennard–Jones potential. During simulation the films grow according to the Volmer–Weber mode and exhibit specific shape of the stress curves. When the film becomes continuous, the stress during the growth possesses a maximum value, but later new grain boundaries are formed. Individual atoms in the grain boundaries generate compressive stress in the films.     

The optical transition in porous Si: The effects of quantum confinement,surface states and hydrogen passivation

Summary We present a theoretical study of two infinite wires of Si with a different lateral size. The analysis is based on the linear muffin tin orbitals method in the atomic sphere approximation (LMTO-ASA). We consider free, partially and totally H-covered [001] Si quantum wires with rectangular cross-section. The results of this investigation prove the quantum wire nature of porous Si and interpret many of its physical features. In particular we show thata) as expected quantum confinement originates the opening of the LDA gap;b) the gap opening effect is asymmetric: 1/3 of the widening is in the valence band, while 2/3 in the conduction band;c) the near band gap states originate from Si atoms located at the center of the wire;d) the confinement is enhanced in the case of free surfaces;e) the imaginary part of the dielectric function shows a low-energy side structure strongly anisotropic, identified as responsible of the luminescence transition;f) the presence of dangling bonds destroys the luminescence properties;g) in spite of featurec), all Si atoms are collectively involved in the luminescence transition;h) the shift detected by the Si L_{2, 3}VV Auger signal is due to H-interaction effect and is not a measure of the quantum confinement effect;i) the Si atoms probed by the Si L_{2, 3}VV Auger are bonded with H and H₂. Paper presented at the III INSEL (Incontro Nazionale sul Silicio Emettitore di Luce), Torino, 12–13 October 1995.     

Interlattice displacements and elastic constants of the A-15 compounds V3Si,V3Ge and Nb3Sn

General expressions for the interlattice displacements of the A-15 structure compounds are obtained in terms of the strain components making use of the deformation theory. The nature of the interlattice displacements of all the 8 atoms in the unit cell is discussed. It is found that the interlattice displacements occur in such a way that the pair of atoms along any linear chain move in opposite directions with equal magnitudes. Expression for the strain energy of these compounds is developed using deformation theory and this is compared with the strain energy expression from continuum theory to obtain the elastic constants. The theoretical values of the elastic constants fairly agree with the experimental values for V₃ Si, V₃Ge and Nb₃ Sn.     

Nonlinear optical investigations of the dynamics of hydrogen interaction with silicon surfaces

Optical second-harmonic generation (SHG) from silicon surfaces may be resonantly enhanced by dangling-bond-derived surface states. The resulting high sensitivity to hydrogen adsorption combined with unique features of SHG as an optical probe has been exploited to study various kinetical and dynamical aspects of the adsorption system H₂/Si. Studies of surface diffusion of H/Si(111)7×7 and recombinative desorption of hydrogen from Si(111)7 × 7 and Si(100)2 × 1 revealed that the covalent nature of hydrogen bonding on silicon surfaces leads to high diffusion barriers and to desorption kinetics that strongly depend on the surface structure. Recently, dissociative adsorption of molecular hydrogen on Si(100)2×1 and Si(111)7×7 could be observed for the first time by heating the surfaces to temperatures between 550 K and 1050 K and monitoring the SH response during exposure to a high flux of H₂ or D₂. The measured initial sticking coefficients for a gas temperature of 300K range from 10^–9 to 10^–5 and strongly increase as a function of surface temperature. These results demonstrate that the lattice degrees of freedom may play a decisive role in the reaction dynamics on semiconductor surfaces.     

The effect of soft modes on solitons in a linear lattice

Solitons are simulated in an anharmonic linear lattice that is susceptible to a soft mode instability. The soft mode characteristic is introduced in the system by the addition of a term (−Au _n ² ) in the potential between the neighbouring atoms and the evolution of the system is studied as the soft mode parameterA varies from zero to the square of the limiting optical frequency. It is shown that the displacement pattern of the system shows three regions. First there is a region in which the relative displacements of the atoms show large amplitude oscillations. This is followed successively by a domain in which the relative displacements of the atoms are negligible and then by the soliton itself. In the soft mode region, the displacements of the atoms preceding the soliton decrease drastically in a linear fashion first, parabolically next and later become steady. It further exhibits a kind of devil’s stair cases.     

Interaction of atomic hydrogen with the Si(100)2×1 surface

The interaction of atomic hydrogen with the Si(100)2×1 surface has been investigated in detail by a field ion-scanning tunneling microscope (FI-STM). At low exposure, hydrogen atoms reside singly on top of the dimerised Si atoms, and are imaged brightly. The hydrogen chemisorption induces the buckling of dimers, indicating the strong bonding between Si and hydrogen atoms. The adsorption geometry changed from the (2×1) monohydride phase to the (1×1) dihydride phase with increasing exposure of hydrogen. The former is imaged dark compared with the unreacted Si dimers due to the reduction of the density of electronic states near the Fermi level. Surface etching was also observed during the formation of the dihydride phase. The behavior of hydrogen desorption from the H-saturated Si(100) surface was investigated as a function of annealing temperatures. Our STM results suggest that the desorbing H₂ molecules are formed by two hydrogen atoms on the same dihydride species.     

Molecular dynamics study of structural damage in amorphous silica induced by swift heavy-ion radiation

In this paper, the radiation defects induced by the swift heavy ions and the recoil atoms in amorphous SiO₂ were studied. The energy of recoil atoms induced by the incident Au ions in SiO₂ was calculated by using Monte Carlo method. Results show that the average energies of recoils reach the maximum (200?eV for Si and 130?eV for O, respectively) when the incident energy of Au ion is 100?MeV. Using Tersoff/zbl potential with the newly built parameters, the defects formation processes in SiO₂ induced by the recoils were studied by using molecular dynamics method. The displacement threshold energies (E_d) for Si and O atoms are found to be 33.5 and 16.3?eV, respectively. Several types of under- and over-coordinated Si and O defects were analyzed. The results demonstrate that Si₃, Si₅, and O₁ are the mainly defects in SiO₂ after radiation. Besides, the size of cylindrical damage region produced by a single recoil atom was calculated. The calculation shows that the depth and the radius are up to 2.0 and 1.4?nm when the energy of recoils is 200?eV. Finally, it is estimated that the Au ion would induce a defected track with a diameter of 4?nm in SiO₂.     

Long-range perturbations produced by a localized packet of ion-acoustic waves in a collisionless plasma

We demonstrate the in situ detection of cold ⁸⁷Rb atoms near a dielectric surface using the absorption of a weak, resonant evanescent wave. We have used this technique in time of flight experiments determining the density of atoms falling on the surface. A quantitative understanding of the measured curve was obtained using a detailed calculation of the evanescent intensity distribution. We have also used it to detect atoms trapped near the surface in a standing-wave optical dipole potential. This trap was loaded by inelastic bouncing on a strong, repulsive evanescent potential. We estimate that we trap 1.5×10⁴ atoms at a density 100 times higher than the falling atoms. Received 14 May 2002 Published online 8 October 2002 RID="a" ID="a"e-mail: spreeuw@science.uva.nl