theoretical investigation of hyper-coordinate planar si clusters in [simnhn]q (m = cu, ni and n = 4, 5, 6)
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abstract
in this study, the geometries of the [sininhn]q and [sicunhn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using density functionaltheory (dft) at b3lyp/6-311+g (3df, p) computational level and then their thermodynamicstability were investigated by studying the obtained smallest vibrational frequencies andbinding energy.
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Journal title:
journal of physical & theoretical chemistryISSN
volume 12
issue 3 2015
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