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![The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F54498.jpg&w=3840&q=50)
The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique
Published on: November 28, 2016
Determination of Ground State Structures of Snx - (x=21-35) Clusters
Kai Wang1, Chaoyong Wang1, Junji Guo1
1Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, Pingdingshan, 467036, China.
Abstract:
In this work, an unbiased global search with a homemade genetic algorithm was performed to investigate the structural evolution and electronic properties of Snx - (x=21-35) clusters with density functional theory (DFT) calculations. All the ground-state structures for all these Snx - (x=21-35) clusters have been confirmed by the comparison of the experimental and simulated photoelectron spectra (PESs). It has been revealed that all Snx - (x=21-35) clusters are tricapped trigonal prism (TTP)-based structures consisting of two (for sizes x=21-28) or three (for x=29-35) TTP units, with the remaining atoms adsorbed on the surface or inserted between TTP units. The gradually decreasing HOMO-LUMO gaps indicate that these clusters are undergoing semiconductor-to-metal transformation. The average binding energies show that the structural stabilities of Snx - clusters are not as good as that of silicon and germanium clusters. It found that sizes x=23, 25, 29, 33 show high relative stability.
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