Do SiO2 and carbon-doped SiO2 nanoparticles melt? Insights from QM/MD simulations and ramifications regarding carbon nanotube growth

作者：Page Alister J; Chandrakumar K R S; Irle Stephan^*; Morokuma Keiji

来源：Chemical Physics Letters, 2011, 508(4-6): 235-241.

DOI：10.1016/j.cplett.2011.01.075

Quantum chemical molecular dynamics (QM/MD) simulations of pristine and carbon-doped SiO2 nanoparticles have been performed between 1000 and 3000 K. At temperatures above 1600 K, pristine nanoparticle SiO2 decomposes rapidly, primarily forming SiO. Similarly, carbon-doped nanoparticle SiO2 decomposes at temperatures above 2000 K, primarily forming SiO and CO. Analysis of the physical states of these pristine and carbon-doped SiO2 nanoparticles indicate that they remain in the solid phase throughout decomposition. This process is therefore one of sublimation, as the liquid phase is never entered. Ramifications of these observations with respect to presently debated mechanisms of carbon nanotube growth on SiO2 nanoparticles will be discussed.

• 出版日期2011-5-27