Time-dependent quantum dynamical simulations of C 2 condensation under extreme conditions

Jacek Jakowski, Stephan Irle, Keiji Morokuma

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We report theoretical studies of the initial phase of bulk C 2 condensation into carbon nano-structures by means of Born-Oppenheimer and time-dependent quantum mechanical Liouville-von Neumann molecular dynamics based on the density-functional tight-binding (DFTB) framework for electrons. We observe that the time-dependent quantum mechanical approach leads to faster formation of carbon nanostructures than analogous Born-Oppenheimer simulations. Our results suggest that the condensation of bulk carbon is nonadiabatic in nature, with the critical role of electronic stopping as in ion-irradiation of materials. Contrary to time-dependent quantum mechanical simulations, Born-Oppenheimer dynamics incorrectly predict that the short carbon chains obtained from initial reactive collisions between C 2 quickly evaporate, leading to much lower probability of secondary collisions and condensation. We also discuss some deficiencies in Born-Oppenheimer dynamics that lead to unphysical charge polarization and electron transfer.

Original languageEnglish
Pages (from-to)6273-6279
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number18
DOIs
StatePublished - May 14 2012
Externally publishedYes

Funding

FundersFunder number
National Science Foundation0919436

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