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

doi:10.1063/1.1570397

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

Brookhaven National Laboratory

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	7737-7740
Number of pages	4
Journal	Journal of Chemical Physics
Volume	118
Issue number	17
DOIs	https://doi.org/10.1063/1.1570397
Publication status	Published - May 1 2003

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Liu, P., Rodriguez, J. A., Hou, H., & Muckerman, J. T. (2003). Chemical reactivity of metcar Ti₈C₁₂, nanocrystal Ti₁₄C₁₃ and a bulk TiC(001) surface: A density functional study. Journal of Chemical Physics, 118(17), 7737-7740. https://doi.org/10.1063/1.1570397

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10.1063/1.1570397