Structure and stability of Sb-dimer linear chains on the Si(001) surface are studied by means of ab initio quantum-mechanical molecular dynamics using pseudopotentials. It is confirmed that the model comprising a double core of seven-membered rings of silicon for Bi/Si(001) nanolines is indeed one of the most stable structures energetically, and it also explains Sb/Si nanolines. Moreover, it is clear that stability of the odd-membered-ring (5-7-5) structure will decrease as the group-V adatom changes from Bi to Sb, and disappear for As/Si due to the size effect.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2003 May 21|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics