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Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behavior. In the higher temperature, higher symmetry phases of these materials, several complex structural features are observed. The local structure can differ greatly from the average structure...
The possibility of using fullerenes as containers for toxic beryllium atoms is studied by a multi‐scale approach in which first‐principles and classical molecular dynamics simulations are combined. By studying the energetics, electronic and spectroscopic properties of Be‐fullerene systems and by simulating their interaction at finite temperature in vacuo and in representative biological environments...
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