AIMR Math Group Seminar #11


Date : February 23rd (Fri.) 10:00-

Place:3C, AIMR Main Bldg., Katahira campus, Tohoku University

SpeakerDr. Lijing KANG

Title:First-principles investigation of local strucute deformation induced by x-ray irradiation in k-(BEDT-TTF)2Cu[N(CN)2]Br



X-ray irradiation of organic materials often introduces permanent molecular damage and consequently changes their physical and chemical properties. The difficulties involved with the direct observation of damaging processes in organic materials via experiments necessitate a theoretical prediction of the damaged structure and the corresponding change in chemical properties. We investigated the local structure deformation induced by x-ray irradiation in an organic molecular conductor κ-(BEDT-TTF)2Cu[N(CN)2]Br. This study aims to provide a simple theoretical approach for the prediction and analysis of irradiation-induced molecular defects in soft materials based on first-principles calculations. We simulated the irradiation-induced molecular defects by introducing a core hole at different atoms with an infinite lifetime. The results indicate that the excitation of light atoms rather than heavy atoms is critical for irradiation-induced structure deformation. Moreover, a bond-shifted structure was expected to be formed as a possible irreversible molecular defect leading to permanent irradiation damage. The calculated local density of states indicates that the bond-shifted structure in the anion layer causes local potential modulation to the carriers (holes) in the cation layer. The introduced potential disorder for the carriers could increase the resistivity due to a localization effect that has been observed experimentally so far.




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