Microscopic growth mechanisms for carbon nanotubes

Jean Christophe Charlier, Alessandro De Vita, Xavier Blase, Roberto Car

Research output: Contribution to journalArticle

200 Scopus citations

Abstract

The uncatalyzed edge growth of carbon nanotubes was investigated by first-principles molecular dynamics simulations. At experimental temperatures the open end of single-walled nanotubes closed spontaneously into a graphitic dome, which may explain why these nanotubes do not grow in the absence of transition metal catalysts. On the other hand, chemical bonding between the edges of adjacent coaxial tubes ('lip-lip' interactions) trapped the end of a double-walled nanotube in a metastable energy minimum, thus preventing dome closure. These calculations show that this end geometry exhibits a high degree of chemical activity and easily accommodates incoming carbon fragments, supporting a model of growth by chemisorption from the vapor phase.

Original languageEnglish (US)
Pages (from-to)646-649
Number of pages4
JournalScience
Volume275
Issue number5300
DOIs
StatePublished - Jan 31 1997

All Science Journal Classification (ASJC) codes

  • General

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