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Growth of single-walled Ag and Cu nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations
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10.1063/1.4811368
/content/aip/journal/jap/113/23/10.1063/1.4811368
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811368

Figures

Image of FIG. 1.
FIG. 1.

Schematic show for four kinds of formed Ag-SWNTs, respectively, in outside (11, 0), (7, 7), (13, 0), and (12, 2) CNT containers: (a) (3, 2), (b) (4, 2), (c) (4, 3), (d) (5, 3) Ag-SWNTs. Here, the outside carbon atoms and inside silver atoms are denoted by dark black and light blue colors, respectively.

Image of FIG. 2.
FIG. 2.

Schematic show for five kinds of formed Cu-SWNTs, respectively, in outside (10, 0), (11, 0), (9, 4), (12, 0), and (11, 2) CNT containers: (a) (3,2), (b) (4, 2), (c) (4, 3), (d) (4, 4), (e) (5, 3) Cu-SWNTs. Here, the outside carbon atoms and inside copper atoms are denoted by dark black and yellow colors, respectively.

Image of FIG. 3.
FIG. 3.

Schematic show of an unrolled (4, 2) Ag-SWNT, lying in a silver (111) sheet. Here, four unit cells of the silver tube are shown. There are 4 atoms in a unit cell. The and are the unit vectors of the two-dimensional triangular silver sheet. is the chiral vector along the circumference direction of the silver nanotube, and is the translational vector along its tube axis.

Image of FIG. 4.
FIG. 4.

Multimedia file, a cartoon for the growth of a (3, 2) Ag-SWNT in a confined (11, 0) CNT at both fixed (left) and unfixed (right) cases, obtained in our MD simulations. When the CNT is not fixed, the Ag-Ag and C-C interactions are described by the EAM and Tersoff potentials, respectively. And the Ag-C interaction is described by the LJ potential with the related parameters given in Refs. . Our simulation result clearly shows that the inner (3, 2) Ag-SWNT could still be formed in the MD simulation in the unfixed case and outer (11, 0) SWCNT is not destroyed except that its diameter becomes a little bit larger at finite temperature. For example, the diameters of inner Ag-SWNT and outside unfixed CNT reached 2.88 Å and 8.94 Å, respectively, in contrast to their previous values of 2.78 Å and 8.61 Å under the fixed CNT confinement. In a word, the condition of the fixed CNT would be appropriate for our MD simulations on the growth of transition metal tubes in it. (enhanced online). [URL: http://dx.doi.org/10.1063/1.4811368.1]doi: 10.1063/1.4811368.1.

Image of FIG. 5.
FIG. 5.

Diffusion coefficient versus temperature for a Cu system with total 208 Cu atoms, confined in a (10, 0) CNT. The relative radial density profiles (ρ(r)) of Cu atoms in the solid state at lower temperature of 820 K and in the fluid state at high temperature of 1000 K are given in the insets (a) and (b), respectively, in which their corresponding top-view geometrical configurations are also shown.

Image of FIG. 6.
FIG. 6.

The RBM frequency variations of different diameter Ag- and Cu-SWNTs with their inverse tube diameters in units of 1/Å. Here, the red and black solid lines are the linear fittings for the Cu and Ag tubes, respectively. The insets (a) and (b) are schematic show for the RBMs of (5, 3) Ag-SWNT and (4, 4) Cu-SWNTs, respectively. For comparison, the RBM frequency of (4, 4) Ag-SWNT in Ref. is also calculated, which is found to be 122 cm.

Image of FIG. 7.
FIG. 7.

Variations of the total energy E per unit cell with the tube radius change for the (4, 2) Au-, Ag-, and Cu-SWNTs.

Tables

Generic image for table
Table I.

The diameters ( ) of Ag-SWNTs obtained in our MD simulations, which are confined in outer SWCNT templates with their diameters ( ). Here, is the diameter of the optimized Ag tube at nearly zero temperature without the CNT confinement. And is the diameter of the corresponding Ag-SWNTs, optimized by the first principles calculations in the free standing case. The length unit is Å.

Generic image for table
Table II.

The diameters ( ) of Cu-SWNTs obtained in our MD simulations, which are confined in outer SWCNT templates with their diameters ( ). Here, is the diameter of the optimized Cu tube at nearly zero temperature without the CNT confinement. And is the diameter of the corresponding Cu-SWNTs, optimized by the first principles calculations in the free standing case. The length unit is Å.

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/content/aip/journal/jap/113/23/10.1063/1.4811368
2013-06-18
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Growth of single-walled Ag and Cu nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811368
10.1063/1.4811368
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