Abstract
Using first principles calculations within the generalized gradient approximation, the structural stability of compound Mo-S clusters at subnanometer level is discussed based on results obtained for various Mo 5Sn isomers with n = 5-15. The symmetrical Mo-S bonds generally lead to higher stability, while the formation of S-S bond and the observation of magnetism in these clusters lower the structural stability. Mo5Sn isomers with n = 6, 8, and 11 are found to be most stable. The addition of sulfur atoms is quite favorable in the edge capped square pyramid and face capped trigonal bipyrammid isomers.
Original language | English |
---|---|
Pages (from-to) | 658-661 |
Number of pages | 4 |
Journal | Materials Transactions |
Volume | 48 |
Issue number | 4 |
DOIs | |
Publication status | Published - 2007 Apr |
Keywords
- Bonding characteristics
- Compound molybdenum-sulfur clusters
- Magnetic isomers
- Structural stability
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering