PDF Publication Title:
Text from PDF Page: 010
Nanomaterials 2020, 10, 767 10 of 15 The results are presented in Figure 5d again for differently defined volumes of nanoclusters/nanoparticles. Importantly, the Figure 5d clearly demonstrates that when using the phenomenological thermodynamic approach based on (i) the bulk reference energy, (ii) the bulk surface stress (slab calculations in Figure 3) and (iii) the bulk atomic volume, then the relative differences with respect to the energies obtained from direct DFT calculations of nanoclusters are only a few %, see the green data points in Figure 5d. The only exception from this nice agreement is the limiting case of a single silver atom (the relative error of the excess energy is over −22%). The actual values of the relative differences of the excess energy are summarized in Table 3. The agreement can be interpreted so that that the surface-related energy of the phenomenological thermodynamic model of static configuration of atoms in a nanocluster/nanoparticle at T = 0 K (blue, red and green data points in Figure 5d) covers a vast majority of the excess energy which is determined by the DFT calculations of the actual nanoclusters (black horizontal dashed line in Figure 5d). We thus demonstrate that, in the case of the total energy of static atomic configurations of nanoparticles, the top-down phenomenological approach can be extended from the bulk down to nanoclusters containing essentially only a few atoms. The only necessary information related to the nanoparticle of interest is then (i) the number of atoms, (ii) the type of surface facets (their crystallographic orientation) and (iii) the shape of the nanocluster/nanoparticle. The last aspect enters our phenomenological approach via the shape factor C (see Equation (4) and Table 1). Its importance is demonstrated in Figure 6 where the predictions of the phenomenological thermodynamic modeling are visualized for the same set of DFT values related to the bulk but for different values of the shape factor C corresponding to differently shaped nanoparticles. For a spherical nanoparticle, when the surface is not formed by planar {111} facets as in the case of decahedron, the surface energy was put equal to the average of surfaces energies obtained by DFT calculations of {100} and {111} surfaces. Figure 6. The computed excess energies of the studied nanoclusters/nanoparticles (per atom and as functions of the nanoparticle radius) as obtained from the phenomenological thermodynamic modeling when considering different shapes of the nanoparticles with the same number of atoms. The absolute excess energies are shown in part (a) and compared with the excess energies from the direct DFT calculations of the actual decahedral nanoparticles (shown as black symbols in part (a)). The differences of the excess energies are presented also relatively in part (b) with respect to the DFT values (horizontal black dashed line). The blue curve in part (a) and blue data points in part (b) correspond to the spherical shape, red to the decahedral shape and brown to the tetrahedral shape.PDF Image | Quantum-Mechanical of the Energetics of Silver Decahedron Nanoparticles
PDF Search Title:
Quantum-Mechanical of the Energetics of Silver Decahedron NanoparticlesOriginal File Name Searched:
nanomaterials-10-00767-v2.pdfDIY PDF Search: Google It | Yahoo | Bing
Turbine and System Plans CAD CAM: Special for this month, any plans are $10,000 for complete Cad/Cam blueprints. License is for one build. Try before you buy a production license. More Info
Waste Heat Power Technology: Organic Rankine Cycle uses waste heat to make electricity, shaft horsepower and cooling. More Info
All Turbine and System Products: Infinity Turbine ORD systems, turbine generator sets, build plans and more to use your waste heat from 30C to 100C. More Info
CO2 Phase Change Demonstrator: CO2 goes supercritical at 30 C. This is a experimental platform which you can use to demonstrate phase change with low heat. Includes integration area for small CO2 turbine, static generator, and more. This can also be used for a GTL Gas to Liquids experimental platform. More Info
Introducing the Infinity Turbine Products Infinity Turbine develops and builds systems for making power from waste heat. It also is working on innovative strategies for storing, making, and deploying energy. More Info
Need Strategy? Use our Consulting and analyst services Infinity Turbine LLC is pleased to announce its consulting and analyst services. We have worked in the renewable energy industry as a researcher, developing sales and markets, along with may inventions and innovations. More Info
Made in USA with Global Energy Millennial Web Engine These pages were made with the Global Energy Web PDF Engine using Filemaker (Claris) software.
Infinity Turbine Developing Spinning Disc Reactor SDR or Spinning Disc Reactors reduce processing time for liquid production of Silver Nanoparticles.
| CONTACT TEL: 608-238-6001 Email: greg@infinityturbine.com | RSS | AMP |