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Polyamorphism in Silicon Nanocrystals under Pressure
Author(s) -
Molteni Carla,
Martoňák Roman
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400589
Subject(s) - polyamorphism , nanocrystal , silicon , semiconductor , materials science , chemical physics , ab initio quantum chemistry methods , ab initio , phase transition , amorphous semiconductors , amorphous solid , molecular dynamics , nanotechnology , condensed matter physics , chemistry , crystallography , computational chemistry , optoelectronics , physics , molecule , organic chemistry
Putting pressure on semiconductors: Pressure‐induced phase transitions in semiconductor nanocrystals, Si 35 H 36 , Si 71 H 60 and Si 705 , have been investigated using ab initio molecular dynamics methodologies (see picture of Si 35 H 36 at 35 GPa; Si atoms in grey and H atoms in white). A transition between two distinct amorphous phases was found, in agreement with experimental observations.