Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)
Authors
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.
similar resources
theoretical investigation of hyper-coordinate planar si clusters in [simnhn]q (m = cu, ni and n = 4, 5, 6)
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 b...
full textInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
full textInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
full textinvestigation of structural and electronic properties of small au n cu m (n+m≤5) nano-clusters for oxygen adsorption
in this study, the structures, the ir spectroscopy, and the electronic properties of auncum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (gga) and exchange correlation density functional theory (dft). the study of an o2-auncum system is important to identify the promotion effects of each of the two...
full textA tight - binding molecular dynamics study of Ni Si binary m n clusters
A transferable tight-binding parametrization of the Ni–Si interactions, from small binary Ni Si clusters to bulk NiSi , m n 2 Ž . is presented within a minimal parameter basis. The data base for fitting the parameters is obtained from i ab initio results for the NiSi dimer obtained using the density functional method and the single, double and triple coupled clusters method, Ž . and ii band str...
full textTheoretical Investigation on Structural Properties of Ethylene Clusters (c 2 H 4 ) N (n ≤ 25)
Geometries of ethylene clusters (C 2 H 4) n in the range of n ≤ 25 are optimized with the intermolecular potential based on the ab initio calculations of the dimer. The heuristic method combined with geometrical perturbations is used for geometry optimization. Ethylene clusters do not take the icosahedral motif characteristic of some van der Waals molecular clusters. The structural evolution of...
full textMy Resources
Journal title
volume 12 issue 3
pages 257- 264
publication date 2015-12-20
By following a journal you will be notified via email when a new issue of this journal is published.
Hosted on Doprax cloud platform doprax.com
copyright © 2015-2023