科研之友
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摘要
The coordination numbers in As2Se3 glass were determined by a combination of anomalous X-ray scattering experiments, reverse Monte Carlo modeling, and ab initio molecular dynamics simulations. We found that the well-known %26quot;8-N bonding rule%26quot; proposed by Mott breaks down around the As atoms, exceeding the rule by 7-26%. An experimental prediction based on mean-field theory agrees with the present experimental and theoretical results. The fourfold coordinated As atoms likely form As-As wrong bond chains rather than ethan-like configurations, which is identified as the origin for the breakdown of the %26quot;8-N bonding rule%26quot;.
- 出版日期2013-6
