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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 6885-6891 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Si adatom adsorption and diffusion on the fully relaxed Si{100}(2×1) surface is studied by a combination of molecular dynamics simulations with Tersoff's potential for the Si interactions, a simplified transition state theory of Voter and lattice gas simulations. Six local minima for adsorption are found on the surface and the activation energies between each are determined. The Arrhenius behavior for the macroscopic diffusion is found to be D=5.67×10−3 exp(−0.75 eV/kT) cm2/s. In addition, it is found that the adatom diffusion is strongly anisotropic in nature and the direction of easy diffusion is perpendicular to the dimers (i.e., parallel to the dimer rows) of the original surface. The minimum energy path for the diffusion is found to be activated by the local unreconstruction (dimer opening) of the otherwise fully reconstructed surface.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 6910-6916 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The production of atoms in the first excited state (4F7/2) of Rh via collisions 1.5–20 A(ring) above the surface is studied. A method for efficiently simulating the contribution of excited atoms produced by this mechanism to the total yield of excited atoms is developed. Resulting velocity- and angle-resolved distributions are in good agreement with experimental results from previous studies.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 3846-3854 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The distributions of metastable excited state (4F7/2) and ground state (4F9/2) Rh atoms ejected from Ar+-bombarded Rh{100} are experimentally determined as a function of ejection velocity and angle. Corresponding theoretical predictions are made by incorporating a nonradiative deexcitation model into molecular dynamics simulations of the bombardment process. There is good agreement between the experimental and theoretical distributions. The simulations show that a fraction of the ejected atoms are excited via collisions 1–20 A(ring) above the surface, and that these atoms make a significant contribution to the excited atom yield at low ejection velocities.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 92 (2002), S. 2181-2193 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A two-stage computational model of evolution of a plume generated by laser ablation of an organic solid is proposed and developed. The first stage of the laser ablation, which involves laser coupling to the target and ejection of molecules and clusters, is described by the molecular dynamics (MD) method. The second stage of a long-term expansion of the ejected plume is modeled by the direct simulation Monte Carlo (DSMC) method. The presence of clusters, which comprise a major part of the overall plume at laser fluences above the ablation threshold, presents the main computational challenge in the development of the combined model. An extremely low proportion of large-sized clusters hinders both the statistical estimation of their characteristics from the results of the MD model and the following representation of each cluster size as a separate species, as required in the conventional DSMC. A number of analytical models are proposed and verified for the statistical distributions of translational and internal energies of monomers and clusters as well as for the distribution of the cluster sizes, required for the information transfer from the MD to the DSMC parts of the model. The developed model is applied to simulate the expansion of the ablation plume ejected in the stress-confinement irradiation regime. The presence of the directly ejected clusters drastically changes the evolution of the plume as compared to the desorption regime. A one-dimensional self-similar flow in the direction normal to the ablated surface is developed within the entire plume at the MD stage. A self-similar two-dimensional flow of monomers forms in the major part of the plume by about 40 ns, while its counterpart for large clusters forms much later, leading to the plume sharpening effect. The expansion of the entire plume becomes self-similar by about 500 ns, when interparticle interactions vanish. The velocity distribution of particles cannot be characterized by a single translational temperature; rather, it is characterized by a spatially and direction dependent statistical scatter about the flow velocity. The cluster size dependence of the internal temperature is mainly defined by the size dependence of the unimolecular dissociation energy of a cluster. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 88 (2000), S. 1281-1298 
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The results of large-scale molecular dynamics simulations demonstrate that the mechanisms responsible for material ejection as well as most of the parameters of the ejection process have a strong dependence on the rate of the laser energy deposition. For longer laser pulses, in the regime of thermal confinement, a phase explosion of the overheated material is responsible for the collective material ejection at laser fluences above the ablation threshold. This phase explosion leads to a homogeneous decomposition of the expanding plume into a mixture of liquid droplets and gas phase molecules. The decomposition proceeds through the formation of a transient structure of interconnected liquid clusters and individual molecules and leads to the fast cooling of the ejected plume. For shorter laser pulses, in the regime of stress confinement, a lower threshold fluence for the onset of ablation is observed and attributed to photomechanical effects driven by the relaxation of the laser-induced pressure. Larger and more numerous clusters with higher ejection velocities are produced in the regime of stress confinement as compared to the regime of thermal confinement. For monomer molecules, the ejection in the stress confinement regime results in broader velocity distributions in the direction normal to the irradiated surface, higher maximum velocities, and stronger forward peaking of the angular distributions. The acoustic waves propagating from the absorption region are much stronger in the regime of stress confinement and the wave profiles can be related to the ejection mechanisms. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 74 (1999), S. 1341-1343 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Two distinct regimes of molecular ejection separated by a well-defined threshold fluence are observed in molecular dynamics simulation of pulsed laser irradiation of an organic solid. At fluences above the threshold a collective multilayer ejection or ablation occurs where large liquid droplets are ejected and the total yield of the ablated material follows a critical volume density of the deposited energy. Below threshold thermal desorption from the surface is observed and the desorption yield has an Arrhenius-type dependence on the laser fluence. The yield of monomers does not have a step increase at the threshold and thus deceptively does not give a straightforward interpretation of the ejection mechanisms. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 71 (1997), S. 551-553 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Based on the results of molecular dynamics simulations, we propose an analytical expression for the velocity distributions of molecules ejected in laser ablation. The Maxwell-Boltzmann distribution on a stream velocity, commonly used to describe the measured velocity distributions, is modified to account for a range of stream velocities in the ejected plume. The proposed distribution function provides a consistent description of the axial and radial velocity distributions. The function has two parameters that are independent of the desorption angle and have clear physical meaning, namely, the temperature of the plume and the maximum stream velocity or velocity of the plume propagation. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 105 (1983), S. 373-378 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 78 (2001), S. 1631-1633 
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A combined experimental and molecular dynamics simulation study of laser ablation of a model bicomponent system with solutes of different volatility provides a consistent picture of the mechanisms of material ejection. The comparison of the ejection yields shows that there are two distinct regimes of molecular ejection, desorption at low laser fluences, and a collective ejection of a volume of material or ablation at higher fluences. Ejection of volatile solutes dominates in the desorption regime, whereas nonvolatile solutes are ejected only in the ablation regime. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Accounts of chemical research 13 (1980), S. 406-412 
    ISSN: 1520-4898
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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