期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 11, 页码 1536-1542出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz3004377
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资金
- National Science Foundation [ARRA-NSF-EPS-0919436]
- Center for Nanophase Materials Sciences
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan
- Computational Materials Science Initiative (CMSI)
- AFOSR at Emory University [FA9550-10-1-0304]
An approach for performing real-time dynamics of electron transfer in a prototype redox reaction that occurs in reactive collisions between neutral and ionic fullerenes is discussed. The quantum dynamical simulations show that the electron transfer occurs within 60 fs directly preceding the collision of the fullerenes, followed by structural changes and relaxation of electron charge. The consequences of real-time electron dynamics are fully elucidated for the far from equilibrium processes of collisions between neutral and multiply charged fullerenes.
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