theoretical investigation of hyper-coordinate planar si clusters in [simnhn]q (m = cu, ni and n = 4, 5, 6)
نویسندگان
چکیده
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.
منابع مشابه
Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)
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عنوان ژورنال:
journal of physical & theoretical chemistryISSN
دوره 12
شماره 3 2015
میزبانی شده توسط پلتفرم ابری doprax.com
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