https://doi.org/10.1007/s100530170064
Evidence for trimers evaporation in silver bromide clusters
1
Laboratoire CAR/IRSAMC (CNRS UMR 5589) , Université
Paul Sabatier, 118 route de Narbonne, F-30062 Toulouse Cedex,
France
2
LPQ/IRSAMC (CNRS UMR 5626) , Université Paul Sabatier, 118 route de
Narbonne, F-30062 Toulouse Cedex, France
Corresponding author: a j-m.lhermite@irsamc.ups-tlse.fr
Received:
28
November
2000
Published online: 15 September 2001
Metastable fragmentation channels of free silver
bromide clusters (AgnBrp)+ are reported. The large
majority release a neutral trimer (AgBr)3. This is interpreted
in the frame of ab initio DFT calculations with 19-electron
pseudopotential on silver atom. The stability, the structural and
electronic properties of (AgnBrp)
(n=6,
) are examined. The structures of the clusters are
different from expected in electrostatic models. The 3D transition
has not yet happened: the calculated ground state structures of
(AgBr)
clusters are quasi two-dimensional. Our work
rationalizes the part of covalence in the Ag-Br interaction and
the role of d electrons of silver. The known abundance of
trimers in the vapor of silver bromide, but also of other silver
and cuprous halides is for the first time explained as an indirect
consequence of the covalent interaction between metal ions.
PACS: 36.40.Qv – Stability and fragmentation of clusters / 31.15.Ar – Ab initio calculations
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001
