Wettability and Structural Evolution of Gold over a Single-Walled Carbon Nanotube: An Atomistic Investigation

S Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16346-16355 (2018).

DOI: 10.1021/acs.jpcc.8b02885

Gold nanostructures with high surface area-to-volume ratio depict many applications for the design and development of advanced materials for the nanoelectronic, catalyst, optoelectronic, antibacterial properties, and so forth. For extensive applications, gold nanostructures can be synthesized by the deposition over various substrates, such as carbon nanotubes, graphite, silica, and so forth. In the present study, a thin molten gold film has been deposited over a single-walled carbon nanotube (SWCNT) to observe the wettability and phase transitions using molecular dynamics simulation. At high temperature (T = 2000 K), the gold film over a SWCNT depicts poor wettability and evolves into a globule. However, during cooling from 2000 to 10 K, the gold globule depicts phase transition from liquid to face-centered cubic crystalline structure. At the interface between gold and SWCNT, gold atoms organized both on-and off-positions over the hexagonal arrangement of carbon atoms of SWCNT. In the case of on-position, the gold atom was positioned in the middle of the hexagonal arrangement of carbon atoms. The off- position gold atom was situated just above the C-C bond of the SWCNT. Solvent-accessible surface areas (S), solid volume (V), dimensionless aspect ratio (kappa = S-3/V-2), contact angle, adaptive common neighbor analysis, and radial density distribution function have been used for the analysis of wetting and structural evolution of gold over the SWCNT. The present theoretical investigation will enhance our understanding related to the solid-state physical phenomena for the development of various types of metallic nanostructures.

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