Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3.
نویسندگان
چکیده
First principles calculations on the hybrid perovskite CH3NH3PbI3 predict strong hydrogen-bonding which influences the structure and dynamics of the methylammonium cation and reveal its interaction with the tilting of the PbI6 octahedra. The calculated atomic coordinates are in excellent agreement with neutron diffraction results.
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ورودعنوان ژورنال:
- Chemical communications
دوره 51 29 شماره
صفحات -
تاریخ انتشار 2015