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

 

Abstract

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.

 

▲TOP

 

【Latest News】

・AIMR Math Group Seminar #16

 FY2018

Date:2/8/2019  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

AIMR Math-AI seminar #S2

 FY2018

Date:2/6/2019  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #15

 FY2018

Date:2/4/2019  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #14

 FY2018

Date:12/21/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #13

 FY2018

Date:12/14/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

We are currently recruiting one assistant professor. Please see Here for detailed information.

 

・AIMR Math Group Seminar #12

 FY2018

Date:10/26/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #11

 FY2018

Date:10/19/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #10 FY2018

Date:7/20/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #9 FY2018

Date:7/13/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #8 FY2018

Date:6/29/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #7 FY2018

Date:6/15/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #6 FY2018

Date:5/25/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #5 FY2018

Date:4/27/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #4 FY2018

Date:4/24/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #3 FY2018

Date:4/20/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #2 FY2018

Date:4/13/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #1 FY2018

Date:4/6/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #15 Date:3/16/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #14Date:3/15/2018  
Place: 4C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #13Date:3/14/2018  
Place: 4C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #12 Date:3/13/2018  
Place: 4C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #11 Date:2/23/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #10 Date:1/26/2018  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

Specially Appointed Prof. Yasumasa Nishiura (Former; Principal Investigator)received the 1st MIMS Mimura Award.

    【More Info(Japanese )】

 

・Forum in Alliance between Mathematics and Sciences for Creativity
Date:12/8/2017 ~12/9/2017
Place:Tohoku Forum for Creativity, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #9 Date:11/24/2017  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #8 Date:10/27/2017  
Place: 3C, AIMR Main Building, Tohoku University

【More Info】

 

・AIMR Math Group Seminar #7 Date:10/6/2017  
Place: 3C, AIMR Main Building, Tohoku University

More Info

 

Assistant Prof. Ippei Obayashi received The 6th Hiroshi Fujiwara Encouragement Prize for Mathematical Science.

          【More Info】

 

・AIMR Math Group Seminar #6 Date:8/24/2017  
Place: 3C, AIMR Main Building, Tohoku University

More Info

 

・AIMR Math Group Seminar #5 Date:7/28/2017  
Place: 3C, AIMR Main Building, Tohoku University

More Info

 

Mini Workshop:Mathematical Aspects of Topological Phases of Matter and Quantum Computing
Date:7/24/2017 ~7/25/2017  
Place: 2F Seminar Room, AIMR Main Building, Tohoku University

More Info

 

・AIMR Math Group Seminar #4 Date:7/14/2017  
Place: 3C, AIMR Main Building, Tohoku University

More Info

 

・AIMR Math Group Seminar #3 Date:6/23/2017  
Place: 3C, AIMR Main Building, Tohoku University

More Info

 

・AIMR Math Group Seminar #2 Date:6/2/2017  
Place: 3C, AIMR Main Building, Tohoku University

More Info

 

・AIMR Math Group Seminar #1 Date:5/19/2017  
Place: 3C, AIMR Main Building, Tohoku University

More Info

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 


 Advanced Institute for Materials Research Tohoku University Mathematical Group
 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577 Japan 【Access/Contact