TY - JOUR
T1 - The structure of selenium clusters - Se3 TO Se8
AU - Hohl, D.
AU - Jones, R. O.
AU - Car, Roberto
AU - Parrinello, M.
N1 - Funding Information:
We thankG .B. Bacheletfo r providingh is atomic pseudopotentiapl rogram,a nd J. Harris and R. Steudefl or helpfuld iscussionsT. his work was supported in part by the collaborative project SISSA-CINECA sponsoredb y the Italian Ministry for Public Education.
PY - 1987/9/11
Y1 - 1987/9/11
N2 - The equilibrium geometries of selenium clusters Se3 to Se8 have been calculated. The total energy is determined for each geometry using a parameter-free density functional method, and the most prominent low-energy structures are found using combined molecular dynamics and simulated annealing techniques. This procedure is shown to provide a powerful tool for locating the most important minima on complicated energy surfaces. For Se6 and Se8 the calculated geometries agree very well with the measured geometries in the crystalline state, and we predict the geometries of the others. Virtually identical geometries are obtained for local and non-local pseudopotentials.
AB - The equilibrium geometries of selenium clusters Se3 to Se8 have been calculated. The total energy is determined for each geometry using a parameter-free density functional method, and the most prominent low-energy structures are found using combined molecular dynamics and simulated annealing techniques. This procedure is shown to provide a powerful tool for locating the most important minima on complicated energy surfaces. For Se6 and Se8 the calculated geometries agree very well with the measured geometries in the crystalline state, and we predict the geometries of the others. Virtually identical geometries are obtained for local and non-local pseudopotentials.
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U2 - 10.1016/0009-2614(87)87339-6
DO - 10.1016/0009-2614(87)87339-6
M3 - Article
AN - SCOPUS:0000651928
SN - 0009-2614
VL - 139
SP - 540
EP - 545
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -