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In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the lattice parameters, elastic constants and vibrational frequencies of low energy optical modes of graphite. Our results, indicate that the vdW-DF1-optB88 functional has the best overall performance on the description of vibrational properties. Next, we use this functional to study the influence of the vdW interactions on the structural and vibrational properties of multilayer graphene. Specifically, we evaluate binding energies, interlayer distances and phonon frequencies of layer breathing and shear modes. We observe excellent agreement between our calculated results and available experimental data, which suggests that this functional has truly predictive power for layer-breathing and shear frequencies that have not been measured yet. This indicates that careful selected vdW functionals can describe interlayer bonding in graphene-related systems with good accuracy.
This article was published in the following journal.
Name: Journal of physics. Condensed matter : an Institute of Physics journal
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The internal resistance of a material to moving some parts of it parallel to a fixed plane, in contrast to stretching (TENSILE STRENGTH) or compression (COMPRESSIVE STRENGTH). Ionic crystals are brittle because, when subjected to shear, ions of the same charge are brought next to each other, which causes repulsion.
The study of ancient inscriptions and modes of writing. It includes the deciphering of manuscripts and other forms to determine their date, provenance, etc. (Webster's 1st ed)
The external, nonvascular layer of the skin. It is made up, from within outward, of five layers of EPITHELIUM: (1) basal layer (stratum basale epidermidis); (2) spinous layer (stratum spinosum epidermidis); (3) granular layer (stratum granulosum epidermidis); (4) clear layer (stratum lucidum epidermidis); and (5) horny layer (stratum corneum epidermidis).
Simultaneous and continuous monitoring of several parameters during sleep to study normal and abnormal sleep. The study includes monitoring of brain waves, to assess sleep stages, and other physiological variables such as breathing, eye movements, and blood oxygen levels which exhibit a disrupted pattern with sleep disturbances.
A computer architecture, implementable in either hardware or software, modeled after biological neural networks. Like the biological system in which the processing capability is a result of the interconnection strengths between arrays of nonlinear processing nodes, computerized neural networks, often called perceptrons or multilayer connectionist models, consist of neuron-like units. A homogeneous group of units makes up a layer. These networks are good at pattern recognition. They are adaptive, performing tasks by example, and thus are better for decision-making than are linear learning machines or cluster analysis. They do not require explicit programming.
Collaborations in biotechnology
Commercial and academic collaborations are used throughout the biotechnology and pharmaceutical sector to enhance research and product development. Collaborations can take the form of research and evaluation agreements, licensing, partnerships etc. ...