Open AccessFree energy molecular dynamics simulations of pulsed-laser-irradiated SiO2: Si–Si bond formation in a matrix of SiO2
Author(s) -
Mauro Boero,
Atsushi Oshiyama,
Pier Luigi Silvestrelli,
Kouichi Murakami
Publication year - 2005
Publication title -
applied physics letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 442
eISSN - 1077-3118
pISSN - 0003-6951
DOI - 10.1063/1.1929879
Subject(s) - dangling bond , excitation , materials science , chemical physics , silicon , irradiation , matrix (chemical analysis) , molecular dynamics , molecular physics , ab initio quantum chemistry methods , electron , chemical bond , atomic physics , computational chemistry , chemistry , molecule , optoelectronics , physics , composite material , organic chemistry , nuclear physics , quantum mechanics
Recent experiments have shown that pure Si structures in a matrix of SiO2 can be formed by electron excitation techniques, with appealing applications in nanotechnology. Our ab initio simulations provide an insight into the underlying mechanism, showing that electron excitations weaken Si–O bonds in SiO2, dislodge O atoms and allow Si dangling bonds to reconstruct in stable Si–Si structures below the melting temperature. Differences in diffusivity of O (fast) and Si (slow) are shown to play a decisive role in the process
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