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We perform molecular dynamics simulations to investigate the effect of polar surfaces on the quality (Q)-factors of zinc oxide (ZnO) nanowire-based nanoresonators. We find that the Q-factors in ZnO nanoresonators with free polar (0001) surfaces is about one order of magnitude higher than in nanoresonators that have been stabilized with reduced charges on the polar (0001) surfaces. From normal mode analysis, we show that the higher Q-factor is due to a shell-like reconstruction that occurs for the free polar surfaces. This shell-like reconstruction suppresses twisting motion in the nanowires such that the mixing of other modes with the resonant mode of oscillation is minimized, and leads to substantially higher Q-factors in the ZnO nanoresonators with free polar surfaces., Nanotechnology, published. arXiv admin note: substantial text overlap with arXiv:1307.3072

We demonstrate in the present work through the utilization of classical Mie scattering theory in conjunction with a radiation damping and dynamic depolarization-corrected electrostatic approximation the significant effect that mechanical strain has on the optical properties of spherical silver nanoparticles. Through appropriate modifications of the bulk dielectric functions, we find that the application of tensile strain generates significant enhancements in the local electric field for the silver nanoparticles, leading to large SERS enhancements of more than 300% compared to bulk, unstrained nanoparticles when a 5% tensile strain is applied. While the strain-induced SERS enhancements are found to be strongest for nanoparticle diameters where radiation damping effects are minimized, we find that the surface plasmon resonance wavelengths are relatively unchanged by mechanical strain, and that the various measures of the far field optical efficiencies (absorption, scattering, extinction) can be enhanced by up to 150% through the application of tensile strain. The present findings indicate the opportunity to actively engineer and enhance the optical properties of silver nanoparticles through the application of mechanical deformation.

We have utilized classical molecular dynamics to investigate the mass sensing potential of graphene monolayers, using gold as the model adsorbed atom. In doing so, we report two key findings. First, we find that while perfect graphene monolayers are effective mass sensors at very low (T < 10 K) temperatures, their mass sensing capability is lost at higher temperatures due to diffusion of the adsorbed atom at elevated temperatures. We demonstrate that even if the quality (Q) factors are significantly elevated through the application of tensile mechanical strain, the mass sensing resolution is still lost at elevated temperatures, which demonstrates that high Q-factors alone are insufficient to ensure the mass sensing capability of graphene. Second, we find that while the introduction of single vacancies into the graphene monolayer prevents the diffusion of the adsorbed atom, the mass sensing resolution is still lost at higher temperatures, again due to Q-factor degradation. We finally demonstrate that if the Q-factors of the graphene monolayers with single vacancies are kept acceptably high through the application of tensile strain, then the high Q-factors, in conjunction with the single atom vacancies to stop the diffusion of the adsorbed atom, enable graphene to maintain its mass sensing capability across a range of technologically relevant operating temperatures.

There are two major objectives to the present work. The first objective is to demonstrate that, in contrast to predictions from linear surface elastic theory, when nonlinear, finite deformation kinematics are considered, the residual surface stress does impact the resonant frequencies of silicon nanowires. The second objective of this work is to delineate, as a function of nanowire size, the relative contributions of both the residual (strain-independent) and the surface elastic (strain-dependent) parts of the surface stress to the nanowire resonant frequencies. Both goals are accomplished by using the recently developed surface Cauchy-Born model, which accounts for nanoscale surface stresses through a nonlinear, finite deformation continuum mechanics model that leads to the solution of a standard finite element eigenvalue problem for the nanowire resonant frequencies. In addition to demonstrating that the residual surface stress does impact the resonant frequencies of silicon nanowires, we further show that there is a strong size dependence to its effect; in particular, we find that consideration of the residual surface stress alone leads to significant errors in predictions of the nanowire resonant frequency, with an increase in error with decreasing nanowire size. Correspondingly, the strain-dependent part of the surface stress is found to have an increasingly important effect on the resonant frequencies of the nanowires with decreasing nanowire size.

We present a computational, atomistic study of electric field effects on the Young's modulus of metal nanowires. The simulations are electromechanically coupled, where the mechanical forces on the atoms are obtained from realistic embedded atom method potentials, and where the electrostatic forces on the atoms are obtained using a point dipole electrostatic model that is modified to account for the different polarizability and bonding environment of surface atoms. By considering three different nanowire axial orientations (left angle bracket 100 right angle bracket, left angle bracket 110 right angle bracket and right angle bracket 111 right angle bracket) of varying cross sectional sizes and aspect ratios, we find that the Young's modulus of the nanowires differs from that predicted for the purely mechanical case due to the elimination of nonlinear elastic stiffening or softening effects due to the electric field-induced positive relaxation strain relative to the relaxed mechanical configuration. We further find that left angle bracket 100 right angle bracket nanowires are most sensitive to the applied electric field, with Young's moduli that can be increased more than 20% with increasing aspect ratio. Finally, while the orientation of the transverse surfaces does impact the Young's modulus of the nanowires under applied electric field, the key factor controlling the magnitude of the stiffness change of the nanowires is the distance between atomic planes along the axial direction of the nanowire bulk.

We perform classical molecular dynamics simulation to investigate the mechanisms underpinning the unresolved, experimentally observed temperature-dependent scaling transition in the quality factors of graphene nanomechanical resonators (GNMRs). Our simulations reveal that the mechanism underlying this temperature scaling phenomenon is the out-of-plane migration of adsorbates on GNMRs. Specifically, the migrating adsorbate undergoes frequent collisions with the GNMR, which strongly influences the resulting mechanical oscillation, and thus the quality factors. We also predict a discontinuous transition in the quality factor at a lower critical temperature, which results from the in-plane migration of the adsorbate. Overall, our work clearly demonstrates the strong effect of adsorbate migration on the quality factors of GNMRs.

We perform classical molecular dynamics simulations to investigate the enhancement of the mass sensitivity and resonant frequency of graphene nanomechanical resonators that is achieved by driving them into the nonlinear oscillation regime. The mass sensitivity as measured by the resonant frequency shift is found to triple if the actuation energy is about 2.5 times the initial kinetic energy of the nanoresonator. The mechanism underlying the enhanced mass sensitivity is found to be the effective strain that is induced in the nanoresonator due to the nonlinear oscillations, where we obtain an analytic relationship between the induced effective strain and the actuation energy that is applied to the graphene nanoresonator. An important implication of this work is that there is no need for experimentalists to apply tensile strain to the resonators before actuation in order to enhance the mass sensitivity. Instead, enhanced mass sensitivity can be obtained by the far simpler technique of actuating nonlinear oscillations of an existing graphene nanoresonator., published version

We demonstrate the feasibility of using classical atomistic simulations, i.e. molecular dynamics and molecular statics, to study the piezoelectric properties of ZnO using core-shell interatomic potentials. We accomplish this by reporting the piezoelectric constants for ZnO as calculated using two different classical interatomic core-shell potentials: that originally proposed by Binks and Grimes (1994 Solid State Commun. 89 921-4), and that proposed by Nyberg et al (1996 J. Phys. Chem. 100 9054-63). We demonstrate that the classical core-shell potentials are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio calculations. We further demonstrate that while the presence of the shell is required to capture the electron polarization effects that control the clamped ion part of the piezoelectric constant, the major shortcoming of the classical potentials is a significant underprediction of the clamped ion term as compared to previous ab initio results. However, the present results suggest that overall, these classical core-shell potentials are sufficiently accurate to be utilized for large scale atomistic simulations of the piezoelectric response of ZnO nanostructures.

We have performed atomistic simulations of the tensile loading of and copper nanowires to investigate the coupled effects of geometry and surface orientation on their mechanical behaviour and properties. By varying the nanowire cross section from square to rectangular, nanowires with dominant surface facets are created that exhibit distinct mechanical properties due to the different inelastic deformation mechanisms that are activated. In particular, we find that non-square nanowires generally exhibit lower yield stresses and strains, lower toughness, elevated fracture strains, and a propensity to deform via twinning; we quantify the links between the observed deformation mechanisms due to non-square cross section and the resulting mechanical properties, while illustrating that geometry can be utilized to tailor the mechanical properties of nanowires.

We have performed atomistic simulations on solid and hollow copper nanowires to quantify the elastic properties of hollow nanowires (nanoboxes). We analyse variations in the modulus, yield stress and strain for and nanoboxes by varying the amount of bulk material that is removed to create the nanoboxes. We find that, while nanoboxes show no improvement in elastic properties as compared to solid nanowires, nanoboxes can show enhanced elastic properties as compared to solid nanowires. The simulations reveal that the elastic properties of the nanoboxes are strongly dependent on the relative strength of the bulk material that has been removed, as well as the total surface area of the nanoboxes, and indicate the potential of ultralight, high-strength nanomaterials such as nanoboxes.