Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface: A density functional study

Ping Liu, Jose A. Rodriguez, Hua Hou, James T. Muckerman

Research output: Contribution to journalArticlepeer-review

48 Citations (Scopus)


Self-consistent density functional (DF) calculations were used to investigate and compare the chemical properties of Ti8C12, T14C13 and a bulk TiC(001) surface. It was observed that the bulk surface is much more tightly bonded than the nanocluster, and thus the nanocluster has a much higher chemical activity.

Original languageEnglish
Pages (from-to)7737-7740
Number of pages4
JournalJournal of Chemical Physics
Issue number17
Publication statusPublished - May 1 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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