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Neutral-cluster implantation in polymers by computer experiments
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10.1063/1.4810933
/content/aip/journal/jap/113/22/10.1063/1.4810933
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/22/10.1063/1.4810933

Figures

Image of FIG. 1.
FIG. 1.

Graphic illustration of the COMPASS force-filed terms.

Image of FIG. 2.
FIG. 2.

Left: EM-PDMS density evolution during the 3.5 ns-long NPT equilibration. Right: Calculated final radial distribution function. Arrows mark the coordination peaks obtained by experimental X-ray diffraction.

Image of FIG. 3.
FIG. 3.

Balls and stick representation of the tetrakis(dimethylsiloxy)silane molecule. Carbon atoms are shown in cyan, oxygen atoms in red, and silicon atoms in yellow. The hydrogen atoms have been removed for clarity.

Image of FIG. 4.
FIG. 4.

Top (left) and side (right) view of the simulation cell. The fixed bottom region is shown in blue, the frame region coupled to a thermostat is shown in red, while the rest of the cell evolves by means of newtonian dynamics. The cluster is shown in yellow.

Image of FIG. 5.
FIG. 5.

Time evolution of the Au-nc penetration depth for 3 EM-PDMS substrates of increasing dimensions corresponding to samples , and . Contrarily to and , the substrate has an optimal lateral dimension and depth that allows to stabilize the cluster position inside the EM-PDMS after 180 ps.

Image of FIG. 6.
FIG. 6.

Time evolution of the total kinetic energy of the system during the implantation of a 3 nm radius Au-nc on the substrate.

Image of FIG. 7.
FIG. 7.

Left: position vs. time of the center of mass (top) and corresponding velocity (bottom) on the EM-(left) and CL-(right) PDMS for 3 different implantation energies.

Image of FIG. 8.
FIG. 8.

Final structures corresponding to of the SCBI simulations with implantation energies of 0.5 eV/atom (left), 1.0 eV/atom (center), and 2.0 eV/atom (right). The Au cluster atoms are shown in yellow, while the PDMS substrate atoms in green. Only the topmost layer of PDMS is shown.

Image of FIG. 9.
FIG. 9.

3 nm cluster penetration depth as a function of the implantation energy (red crosses) fitted with a line (green) having angular coefficient of 7 and 6 nm/eV for EM-(left) and CL- (right) PDMS, respectively.

Image of FIG. 10.
FIG. 10.

Temperature time evolution of the EM- and CL-PDMS for the implantation energies of 0.5 eV/atom, 1.0 eV/atom, and 2.0 eV/atom. The first, second, and third lines represent the temperature evolutions inside the , , and slabs, respectively.

Image of FIG. 11.
FIG. 11.

Time evolution of the temperature wave on CL-PDMS during the implantation of a at 2.0 eV/atom. Each atom is colored according to its local temperature: red color corresponds to a temperature of 600 K, while blue color corresponds to 300 K. The cluster is not shown for sake of clarity.

Image of FIG. 12.
FIG. 12.

Time evolution of the cluster temperature during SCBI simulation for the EM-(left) and CL-(right) PDMS for the implantation energies of 0.5 eV/atom (top), 1.0 eV/atom (middle), and 2.0 eV/atom (bottom).

Image of FIG. 13.
FIG. 13.

Time evolution of the stress tensor component ( ) along the implantation direction during SCBI simulation for the EM-PDMS. Right panel: the first, second, and third lines represent the evolutions inside the , , and slabs, respectively. Similar results were found for CL-PDMS.

Tables

Generic image for table
Table I.

Lateral dimension, depth, and total number of atoms of the substrates , and

Generic image for table
Table II.

Cluster temperature increase at the end of the implantation on EM- and CL-PDMS samples.

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/content/aip/journal/jap/113/22/10.1063/1.4810933
2013-06-14
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Neutral-cluster implantation in polymers by computer experiments
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/22/10.1063/1.4810933
10.1063/1.4810933
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