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 Muckerman

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

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
Volume118
Issue number17
DOIs
Publication statusPublished - May 1 2003

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Chemical reactivity
Nanoclusters
nanoclusters
Nanocrystals
nanocrystals
reactivity
chemical properties
Chemical properties
Density functional theory

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface : A density functional study. / Liu, Ping; Rodriguez, Jose A.; Hou, Hua; Muckerman, James.

In: Journal of Chemical Physics, Vol. 118, No. 17, 01.05.2003, p. 7737-7740.

Research output: Contribution to journalArticle

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