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 | |
| Publication status | Published - May 1 2003 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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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