Small stable clusters and bulk units cut from Ge diamond structure. [(a)–(d)] are the small stable clusters , , , and ; (e) a bulk fragment with ten atoms; [(f)–(h)] the nine-atom, eight-atom, and six-atom bulk units, respectively. The Ge–Ge bond length is 2.450 Å and the bond angle is 109.47°.
Prolate structures of . The lowest-energy structures are emphasized in bold.
Y-shape structures of . The lowest-energy structures are emphasized in bold.
Platelike structures of . The lowest-energy structures in the relevant size are emphasized in bold.
Comparison of the binding energy orders of isomers calculated by the TB method and the PBE/DND in DMOL3.
HOMO-LOMO gaps of clusters as a function of cluster size.
Occupations on the HOMO shells (up and down bars stand for spin states and , respectively) of the lowest-energy isomers of calculated at PBE/DND. Very small fractions of electron occupations on the LUMO shells are due to the use of smearing scheme to treat the partial electron occupations.
Binding energies per atom , second differences in energy , IPs and EAs of the clusters, calculated at PBE/DND in DMOL3 and PBE/PW in VASP, respectively.
Relative total energies with respect to the lowest-energy structures (in bold) calculated at PBE/DND in DMOL3 and PBE/PW in VASP, respectively.
Article metrics loading...
Full text loading...