Ab Initio Study of Structural and Electronic Properties of (ZnO) n “Magical” Nanoclusters n = (34, 60)

Table 1 Geometry parameters of (ZnO)₃₄ and (ZnO)₆₀ nanoclusters

Isomer	d, Å in quadrangles	d, Å in hexagons	D, Å	α, in quadrangles	α, in hexagons
(ZnO)_34-28	1.945–1.984	1.886–1.984	14.827	84.761–91.960	113.612–132.058
(ZnO)_34-43	1.938–1.994	1.881–1.994	13.013	85.315–93.708	117.331–122.628
(ZnO)_34-15	1.938–1.992	1.912–1.992	13.018	84.791–93.952	107.145–128.283
(ZnO)_60-sodalite	1.931–2.284	1.884–2.284	15.659	83.927–97.183	106.583–134.193
(ZnO)_60-25	1.963–1.968	1.896–1.968	16.342	85.782–92.117	109.977–129.234
(ZnO)_60-24	1.964–1.970	1.890–1.970	16.112	85.622–92.846	110.167–129.060