Ab Initio Calculation of Magnetic Anisotropy and Thermal Spin Transition in the Variable Temperature Crystal Conformations of [Co(terpy)₂]²⁺

Moromi Nath, Shalini Joshi,Sabyashachi Mishra

Physical Chemistry Chemical Physics（2024）

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摘要

The structure-property correlation of [Co(terpy)2]2+, which shows a spin crossover at 270 K, has been computationally investigated based on its variable temperature crystal structures. Among the employed DFT functionals, only...

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Ab Initio Calculation of Magnetic Anisotropy and Thermal Spin Transition in the Variable Temperature Crystal Conformations of [Co(terpy)2]2+

Ab Initio Calculation of Magnetic Anisotropy and Thermal Spin Transition in the Variable Temperature Crystal Conformations of [Co(terpy)₂]²⁺