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Cover Image, Volume 36, Issue 28
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24204
Subject(s) - cover (algebra) , silicon , nanoclusters , crystallography , electron , image (mathematics) , atomic physics , physics , chemistry , nanotechnology , materials science , computer science , nuclear physics , mechanical engineering , engineering , artificial intelligence , optoelectronics
Electron density maps were calculated for the symmetric Si 19 H 12 nanocrystal in the planes of the top and the central hexagon. The yellow, green, and blue colors between the silicon atoms (white circles) correspond to Si‐Si bonds with 2.0, 1.6, and 1.0 electrons per bond, respectively, clearly showing the electron‐deficiency especially around the endohedral silicon atom. Formation of over‐coordinated silicon hydride nanoclusters with nontetrahedral atomic configurations is the result of a self‐assembly process in a silane/hydrogen plasma reactor operated close to dusty plasma conditions as shown in ab initio molecular dynamics (AIMD) simulations on page 2089 (DOI: 10.1002/jcc.24009 ) by Holger Vach, Lena V. Ivanova, Qadir K. Timerghazin, Fatme Jardali, and Ha‐Linh Thi Le.