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Model system for the collision between Sn and Si clusters. The distance between them, ∆x0 is three times bigger than the cutoff radio.
Source publication
We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the collision process of Sn and Si nanoparticles (NPs) using Molecular Dynamics (MD). While bulk structures were used as training sets, we show that our model is able to accurat...
Contexts in source publication
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... Sn 110 nanoparticle was obtained from a spherical cut of the bulk β phase taken from the Materials Project database [58], as this phase is the most stable at 300 K. Simulations were conducted using a modified version of the GEMS code [59], which was interfaced with the DFTB+ code [60]. Figure 1 shows the model assumed for the collisions. Initially, the centers of mass of the clusters were aligned along the x axis at a distance ∆x 0 = 30Å30Å, which corresponds to a minimum distance between particles of 20Å20Å. ...
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... have considered only the 3s and 3p valence electrons for Si and the 4s and 4p for Sn. The resulting band structures of Sn are shown in Figure S1 of the Supporting Information. Note that for the case of Si we use the same parameters as in our previous work [64] and the corresponding band structures can be seen in Figure S1 of that reference. ...
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... resulting band structures of Sn are shown in Figure S1 of the Supporting Information. Note that for the case of Si we use the same parameters as in our previous work [64] and the corresponding band structures can be seen in Figure S1 of that reference. Figure 12 shows a comparison of the DFTB and DFT band structures for the SiSn system with a zincblende crystal structure with point group symmetry F ¯ 43m, lattice constant of 6.07Å07Å, as reported in the materials project (mp-1009813) [55]. ...
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... that for the case of Si we use the same parameters as in our previous work [64] and the corresponding band structures can be seen in Figure S1 of that reference. Figure 12 shows a comparison of the DFTB and DFT band structures for the SiSn system with a zincblende crystal structure with point group symmetry F ¯ 43m, lattice constant of 6.07Å07Å, as reported in the materials project (mp-1009813) [55]. The resulting band structures have been shifted so that the Fermi energy of each structure coincides with the origin of the energy axis. ...
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... simplicity, three cases were chosen to illustrate the general behaviours. Figure 15a shows a typical case of a Si 5 cluster being embedded in the Sn particle. At the very beginning the SASA trace shows a sudden drop from its initial value, indicated by a left arrow in the plot. ...
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... considered that the particle is embedded or mostly buried when the final SASA is less than half of the initial SASA. Figure 15b shows the SASA of another typical case, when Si 5 particle collides with the Sn 110 cluster and remains on the surface. In this case, the SASA suffer the initial drop but then reaches a steady value. ...
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... this case, the SASA suffer the initial drop but then reaches a steady value. This behaviour, also observed in Figure 15c and e for Si 10 and Si 11 , reflects the fact that the Si particle impacts on the Sn surface and is not able to break the Sn atoms bonds and penetrate into the Sn particle. The small fluctuations in the plateau value are associated with rotations of the Si cluster hiding or exposing more surface area. ...
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... small fluctuations in the plateau value are associated with rotations of the Si cluster hiding or exposing more surface area. Figure 15d (Si 10 ) and f (Si 11 ) show a very interesting behaviour. After the initial drop of the SASA, the trace returns to its initial value and starts to oscillate. ...
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... this case, for each of the three velocities studied before, we perform five simulation with different random states, all of them showing the breaking of Si into small particles after the collision. These simulations can be classified into two distinctive behaviors, as shown in Figure 10. From the 15 simulations, 8 (53%) evolve to a situation in which the small Si clusters formed stay at the surface of the Sn nanoparticle, see Figure S1a in the supporting information. ...
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... simulations can be classified into two distinctive behaviors, as shown in Figure 10. From the 15 simulations, 8 (53%) evolve to a situation in which the small Si clusters formed stay at the surface of the Sn nanoparticle, see Figure S1a in the supporting information. The other 7 systems (43%) show at least one cluster bouncing away. ...
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... will first focus into characterize the size distribution of the clusters formed during the Si particle rupture. In the general case, the Si particle breaks into clusters with sizes that vary between 9 and 13 atoms each, as can be noted by the peak in the histogram of Figure 11b. However, since the sum of all Si atoms must be always 40, there is a strong correlation between the size of the different cluster formed. ...
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... since the sum of all Si atoms must be always 40, there is a strong correlation between the size of the different cluster formed. This can be seen in Figure 11a, which shows the detailed size and number of clusters obtained for each of the 15 simulation instances. The data are sorted on the horizontal axes, and the points are connected by a line that serves as a guide to the eye to facilitate observation of the size correlation. ...
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... Sn 110 nanoparticle was obtained from a spherical cut of the bulk β phase taken from the Materials Project database [58], as this phase is the most stable at 300 K. Simulations were conducted using a modified version of the GEMS code [59], which was interfaced with the DFTB+ code [60]. Figure 1 shows the model assumed for the collisions. Initially, the centers of mass of the clusters were aligned along the x axis at a distance ∆x 0 = 30Å30Å, which corresponds to a minimum distance between particles of 20Å20Å. ...
Context 14
... have considered only the 3s and 3p valence electrons for Si and the 4s and 4p for Sn. The resulting band structures of Sn are shown in Figure S1 of the Supporting Information. Note that for the case of Si we use the same parameters as in our previous work [64] and the corresponding band structures can be seen in Figure S1 of that reference. ...
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... resulting band structures of Sn are shown in Figure S1 of the Supporting Information. Note that for the case of Si we use the same parameters as in our previous work [64] and the corresponding band structures can be seen in Figure S1 of that reference. Figure 12 shows a comparison of the DFTB and DFT band structures for the SiSn system with a zincblende crystal structure with point group symmetry F ¯ 43m, lattice constant of 6.07Å07Å, as reported in the materials project (mp-1009813) [55]. ...
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... that for the case of Si we use the same parameters as in our previous work [64] and the corresponding band structures can be seen in Figure S1 of that reference. Figure 12 shows a comparison of the DFTB and DFT band structures for the SiSn system with a zincblende crystal structure with point group symmetry F ¯ 43m, lattice constant of 6.07Å07Å, as reported in the materials project (mp-1009813) [55]. The resulting band structures have been shifted so that the Fermi energy of each structure coincides with the origin of the energy axis. ...
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... simplicity, three cases were chosen to illustrate the general behaviours. Figure 15a shows a typical case of a Si 5 cluster being embedded in the Sn particle. At the very beginning the SASA trace shows a sudden drop from its initial value, indicated by a left arrow in the plot. ...
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... considered that the particle is embedded or mostly buried when the final SASA is less than half of the initial SASA. Figure 15b shows the SASA of another typical case, when Si 5 particle collides with the Sn 110 cluster and remains on the surface. In this case, the SASA suffer the initial drop but then reaches a steady value. ...
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... this case, the SASA suffer the initial drop but then reaches a steady value. This behaviour, also observed in Figure 15c and e for Si 10 and Si 11 , reflects the fact that the Si particle impacts on the Sn surface and is not able to break the Sn atoms bonds and penetrate into the Sn particle. The small fluctuations in the plateau value are associated with rotations of the Si cluster hiding or exposing more surface area. ...
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... small fluctuations in the plateau value are associated with rotations of the Si cluster hiding or exposing more surface area. Figure 15d (Si 10 ) and f (Si 11 ) show a very interesting behaviour. After the initial drop of the SASA, the trace returns to its initial value and starts to oscillate. ...
Context 21
... this case, for each of the three velocities studied before, we perform five simulation with different random states, all of them showing the breaking of Si into small particles after the collision. These simulations can be classified into two distinctive behaviors, as shown in Figure 10. From the 15 simulations, 8 (53%) evolve to a situation in which the small Si clusters formed stay at the surface of the Sn nanoparticle, see Figure S1a in the supporting information. ...
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... simulations can be classified into two distinctive behaviors, as shown in Figure 10. From the 15 simulations, 8 (53%) evolve to a situation in which the small Si clusters formed stay at the surface of the Sn nanoparticle, see Figure S1a in the supporting information. The other 7 systems (43%) show at least one cluster bouncing away. ...
Context 23
... will first focus into characterize the size distribution of the clusters formed during the Si particle rupture. In the general case, the Si particle breaks into clusters with sizes that vary between 9 and 13 atoms each, as can be noted by the peak in the histogram of Figure 11b. However, since the sum of all Si atoms must be always 40, there is a strong correlation between the size of the different cluster formed. ...
Context 24
... since the sum of all Si atoms must be always 40, there is a strong correlation between the size of the different cluster formed. This can be seen in Figure 11a, which shows the detailed size and number of clusters obtained for each of the 15 simulation instances. The data are sorted on the horizontal axes, and the points are connected by a line that serves as a guide to the eye to facilitate observation of the size correlation. ...
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