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 |
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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