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![[Figure 1]](hi5033fig1mag.jpg)
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Figure 1
The lowest unoccupied molecular orbital (LUMO) of a cyclopropane–Cu(38) complex for different distances. The Cu(38) cluster simulating a Cu(111) surface consisted of three layers with 13 atoms in the top plane, 12 atoms in the centre plane and 13 atoms in the bottom plane. The corresponding ab initio Hartree–Fock (HF) calculations were carried out with the GAUSSIAN98 program package using the equivalent cores approximation (ECA) (Weiss et al., 1999  ). In these HF calculations, an augmented double-ζ basis set was used for the C and H atoms (Weiss et al., 1999) and a one-electron effective core potential (Laskowski & Bagus, 1984) for the Cu atoms. Whereas for large distances the LUMO is clearly of molecular character only (bottom), for smaller distances the orbital develops a pronounced hybrid character (top). |
![[Figure 1]](hi5033fig1.jpg)
 | JOURNAL OF SYNCHROTRON RADIATION |
ISSN: 1600-5775
