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We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as(More)
Strain, bending rigidity, and adhesion are interwoven in determining how graphene responds when pulled across a substrate. Using Raman spectroscopy of circular, graphene-sealed microchambers under variable external pressure, we demonstrate that graphene is not firmly anchored to the substrate when pulled. Instead, as the suspended graphene is pushed into(More)
Thermalization in nonlinear systems is a central concept in statistical mechanics and has been extensively studied theoretically since the seminal work of Fermi, Pasta, and Ulam. Using molecular dynamics and continuum modeling of a ring-down setup, we show that thermalization due to nonlinear mode coupling intrinsically limits the quality factor of(More)
We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of states, and current density of zigzag or armchair graphene nanoribbons are modified by the presence of a nanobubble. In(More)
Realistic relaxed configurations of triaxially strained graphene quantum dots are obtained from unbiased atomistic mechanical simulations. The local electronic structure and quantum transport characteristics of y-junctions based on such dots are studied, revealing that the quasi-uniform pseudomagnetic field induced by strain restricts transport to Landau(More)
Graphene’s exceptional mechanical properties, including its highest-known stiffness (1 TPa) and strength (100 GPa), have been exploited for various structural applications. However, graphene is also known to be quite brittle, with experimentally measured tensile fracture strains that do not exceed a few percent. In this work, we introduce the notion of(More)
Zenan Qi,1,* Alexander L. Kitt,2,† Harold S. Park,1,‡ Vitor M. Pereira,3,§ David K. Campbell,2,‖ and A. H. Castro Neto2,3,4,¶ 1Department of Mechanical Engineering, Boston University, Boston, Massachusetts 02215, USA 2Department of Physics, Boston University, 590 Commonwealth Ave., Boston, Massachusetts 02215, USA 3Graphene Research Centre and Department of(More)
We report the results of classical molecular dynamics simulations focused on studying the mechanical properties of MoS2 kirigami. Several different kirigami structures were studied based upon two simple non-dimensional parameters, which are related to the density of cuts, as well as the ratio of the overlapping cut length to the nanoribbon length. Our key(More)
Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MACCs). There are three key findings. First, we demonstrate that complete, elongated, and stable MACCs with fracture strains exceeding 100% can be formed from(More)