7374 J. Phys. Chem. B, Vol. 105, No. 30, 2001
ADDITIONS AND CORRECTIONS 2000, Volume 104B Qisheng Ma, Kamil Klier,* Hansong Cheng,* John W. Mitchell, and Kathryn S. Hayes: Interaction between Catalyst and Support. 1. Low Coverage of Co and Ni at the Silica Surface Page 10620. Table 1 appears without separating lines for the entries of Co and Ni. The correct version appears below. TABLE 1: Adsorption of One Co or Ni Atom on the Different Sites of the Siloxane SiO2 Surfacea properties atom
structure
adsorption site
I
geometry (Å) M-Ob M-O⊥b
adsorption energy (eV)
T B H1 H
2.15 2.42 2.02 2.65
2.15 2.03 0.75 0.00
-0.14 0.06 -0.19 -0.45
T B H1 H
1.89 2.19 2.05 1.95
1.89 1.56 0.76 0.71
-1.28 -1.31 -1.45 -1.90
T B H1 H
2.16 2.45 2.03 2.65
2.16 2.06 0.77 0.00
-0.08 0.05 -0.17 -0.44
T B H1 H
1.88 2.12 2.03 1.90
1.88 1.59 0.74 0.70
-1.19 -1.24 -1.40 -1.74
Co II
I Ni II
a T, on the top site; B, on the bridge site; H, on the 3(6)-fold hollow site without Si atom underneath; H1, on the 3-fold hollow site with one Si atom underneath. b M-O: metal (Co/Ni)-O bond length. M-O⊥: metal (Co/Ni) to O-plane distance.
Page 10625. The table in the Appendix appears with incorrect coordinates for O1, O2, and O3. The correct table appears below. APPENDIX: Optimized Fractional Coordinates of Atoms within the Unit Cell of the SiO2 Surface: (a) Structure I, (b) Structure IIa (a) structure I
(b) structure II
atoms
X
Y
Z
atoms
X
Y
Z
Si1 Si2 O1 O2 O3 O4 O5 H1 H2
0.0000 0.3333 0.1667 0.6667 0.1667 0.0000 0.3333 0.0000 0.3333
0.0000 0.6667 0.3333 0.8333 0.8333 0.0000 0.6667 0.0000 0.6667
0.1687 0.1687 0.2080 0.2080 0.2080 0.0620 0.0620 0.0000 0.0000
Si1 Si2 O1 O2 O3 O4 O5 H1 H2
0.0000 0.3333 0.0173 0.3161 0.6667 0.0000 0.3333 0.0000 0.3333
0.0000 0.6667 0.3333 0.9827 0.6839 0.0000 0.6667 0.0000 0.6667
0.1711 0.1711 0.2072 0.2072 0.2072 0.0627 0.0627 0.0000 0.0000
a X and Y are fractions of the in-plane lattice parameters a ) b ) 0.53 nm, and Z the fractions of c ) 1.5 nm. Note that the angles (a, b) ) 120° and (b, c) ) (c, a) ) 90°.
10.1021/jp012159j Published on Web 07/10/2001
