Ground state structures of neutral clusters .
Structures of the low-lying isomers of neutral clusters . Relative total free energy to ground state is also presented: A more positive value denotes a less stable structure. The structure of (4c) can only be stabilized in a nonrelativistic calculation, about higher in energy than the corresponding tetrahedron ground state.
Structures and relative total energies for the ground states and the low-lying isomers of anionic clusters . The energy of the ground state-denoted as na in each case is set as the reference: A more positive value denotes a less stable structure. Structures in (4c) and (7c) can only be stabilized in nonrelativistic calculations.
Calculated data for both the neutral and the anionic clusters: (a) Average bond length, (Å); (b) average binding energies per atom, (eV)/n (c) HOMO-LUMO gap, (eV); and (d) the second-order difference of the total energies, .
Vertical electronic affinities, (eV), and adiabatic electron affinities, (eV) of clusters, defined as the energy difference between the neutral cluster and its corresponding anion (see text for details). The thresholds for the experimental PES, Exp.thres, are also presented for comparison.
Total and -projected DOSs, for clusters. The black, blue, and red lines correspond to the total, the , and the states, respectively. The Fermi levels have been shifted to zero in all the cases. The left column is for the neutral clusters marked by the cluster size and the right for the anionic cases, respectively.
Electronic charge density projected on the orbitals by the Fermi levels for and clusters. Contour isosurface values of (i) and (ii) are presented, respectively. (For easy viewing, some orientations presented here are changed relative to those of Figs. 1 and 3.)
The hybridization indices for the ground states structures of clusters: (a) Total and (b) the second-order difference of the total , .
Equilibrium bond length, (Å), the binding energy, (eV), and vibration frequencies, , of both the neutral and the anionic dimers.
Calculated data for neutral clusters: Average bond length, (Å); average binding energies per atom, ; the HOMO-LUMO gap, ; the vertical (adiabatic) electron affinities, (eV).
Calculated data for anionic clusters: Average bond length, (Å); average binding energies per atom, (eV)/n; the HOMO-LUMO gap, (eV).
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