TY - JOUR
T1 - Density functional theory modeling of PbSe nanoclusters
T2 - Effect of surface passivation on shape and composition
AU - Argeri, Mario
AU - Fraccarollo, Alberto
AU - Grassi, Fabio
AU - Marchese, Leonardo
AU - Cossi, Maurizio
PY - 2011/6/16
Y1 - 2011/6/16
N2 - The energy of three crystallographic faces of the PbSe lattice, with Miller indices (100), (110), and (111), is computed at the density functional theory level with a double-ζ polarized basis set. The addition energy of different organic ligands on the three faces is computed at the same level both in periodic infinite slabs and in finite clusters to explore the relative affinities and the possible modifications of the stability order of the faces. Neutral ligands are found to have the greatest affinity for (110), while propionate anion binds most strongly to (111) face: in the last case the stability order of the pure surfaces can be reversed by the presence of ligands. The prevalence of different faces is related to the shape of PbSe nanoclusters, and a model is proposed to explain the excess of Pb atoms found in nonstoichiometric clusters by some experiments.
AB - The energy of three crystallographic faces of the PbSe lattice, with Miller indices (100), (110), and (111), is computed at the density functional theory level with a double-ζ polarized basis set. The addition energy of different organic ligands on the three faces is computed at the same level both in periodic infinite slabs and in finite clusters to explore the relative affinities and the possible modifications of the stability order of the faces. Neutral ligands are found to have the greatest affinity for (110), while propionate anion binds most strongly to (111) face: in the last case the stability order of the pure surfaces can be reversed by the presence of ligands. The prevalence of different faces is related to the shape of PbSe nanoclusters, and a model is proposed to explain the excess of Pb atoms found in nonstoichiometric clusters by some experiments.
UR - http://www.scopus.com/inward/record.url?scp=80051762802&partnerID=8YFLogxK
U2 - 10.1021/jp201112x
DO - 10.1021/jp201112x
M3 - Article
SN - 1932-7447
VL - 115
SP - 11382
EP - 11389
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 23
ER -