Single-Walled Carbon Nanotube Engendered Pseudo-1D Morphologies of Silver Nanowire

S Kumar and VC Srivastava and GK Mandal and SK Pattanayek and KL Sahoo, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20468-20480 (2017).

DOI: 10.1021/acs.jpcc.7b05973

Silver nanowires show enhancement in desired properties, due to high surface area and high aspect ratio, which increases the possibility in design and development of many advanced optoelectronic devices. The organization of silver atoms and the morphology of cylindrical nanowire highly influence the desired properties at various physical conditions during applications. Therefore, the synthesis of nanowires with desired atomic organization becomes essential. In the present study, a pseudo-1D morphology of silver nanowires, encapsulated into a Single Wall Carbon Nanotubes (SWCNTs), has been investigated by employing Molecular Dynamics (MD) simulation. At high temperature (T = 1500 K), molten silver encapsulated into a SWCNT attaining a low energy state followed by restricted thermal motion or vibration. With an increase in SWCNT diameter, various unique pseudo-1D morphologies of encapsulated silver atoms were observed during cooling from 1500 to 10 K. Silver atoms, encapsulated into a SWCNT having a diameter of 10.85 angstrom, mainly reveal 5-fold symmetrical icosahedral (ico) having pseudo-1D morphology. With a further increase in diameter (d = 40.68 angstrom) of SWCNT, a decagonal pattern consisting of face centered cubic (fcc), hexagonal closed packed (hcp) and body centered cubic (bcc) was evolved due to nonhomogenous packing of silver atoms into SWCNT. Simulation results indicate that the diameter of SWCNT is the one of the major factors controlling the pseudo-1D morphology of silver nanowire. The present theoretical investigations provide a guideline and enhance the current understanding related to solid state physical phenomena of metal nanowires synthesis.

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