Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex

The Journal of Chemical Physics
Yu XieZhenggang Lan

Abstract

Electron transfer at the donor-acceptor heterojunctions plays a critical role in the photoinduced process during the solar energy conversion in organic photovoltaic materials. We theoretically investigate the electron transfer process in the anthracene/C60 donor-acceptor complex by using quantum dynamics calculations. The electron-transfer model Hamiltonian with full dimensionality was built by quantum-chemical calculations. The quantum dynamics calculations were performed using the multiconfigurational time-dependent Hartree (MCTDH) theory and multilayer (ML) MCTDH methods. The latter approach (ML-MCTDH) allows us to conduct the comprehensive study on the quantum evolution of the full-dimensional electron-transfer model including 4 electronic states and 246 vibrational degrees of freedom. Our quantum dynamics calculations exhibit the ultrafast anthracene → C60 charge transfer process because of the strong coupling between excitonic and charge transfer states. This work demonstrates that the ML-MCTDH is a very powerful method to treat the quantum evolution of complex systems.

References

Jun 26, 2003·Journal of the American Chemical Society·Luis G C Rego, Victor S Batista
May 21, 2005·Physical Review Letters·Lorenz S CederbaumIrene Burghardt
Jun 11, 2005·The Journal of Chemical Physics·Luis G C RegoVictor S Batista
Dec 22, 2005·Journal of the American Chemical Society·Sabas G AbuabaraVictor S Batista
Feb 10, 2007·Science·Nathan S Lewis
Dec 3, 2008·The Journal of Chemical Physics·Hung-Cheng ChenChao-Ping Hsu
Feb 14, 2009·Accounts of Chemical Research·Chao-Ping Hsu
Mar 20, 2010·Physical Chemistry Chemical Physics : PCCP·Linjun WangQiang Shi
Sep 4, 2010·The Journal of Physical Chemistry. B·Ryan D PensackJohn B Asbury
Oct 15, 2010·The Journal of Chemical Physics·Giovanni GranucciAlberto Zoccante
Jan 19, 2011·The Journal of Chemical Physics·Joseph E Subotnik, Neil Shenvi
Dec 20, 2012·The Journal of Chemical Physics·Jingrui LiMichael Thoss
Dec 20, 2012·The Journal of Chemical Physics·Hiroyuki TamuraIrene Burghardt
Jan 10, 2013·The Journal of Chemical Physics·Qingyong Meng, Hans-Dieter Meyer
Mar 22, 2013·Accounts of Chemical Research·Kwang S JeongJohn B Asbury
Apr 16, 2013·Accounts of Chemical Research·Wai-Lun ChanX-Y Zhu
May 1, 2013·Chemical Reviews·Alexey V AkimovOleg V Prezhdo
Oct 22, 2013·Journal of the American Chemical Society·Hiroyuki Tamura, Irene Burghardt
Jan 9, 2014·Journal of the American Chemical Society·Alexey V Akimov, Oleg V Prezhdo
May 31, 2014·Science·Sarah Maria FalkeChristoph Lienau
Jul 6, 2014·The Journal of Chemical Physics·Feizhi DingXiaosong Li
Jul 22, 2014·Advanced Materials·Haibo Ma, Alessandro Troisi
Aug 3, 2014·The Journal of Chemical Physics·Farnaz A Shakib, Gabriel Hanna
Aug 26, 2014·The Journal of Chemical Physics·Timothy C BerkelbachDavid R Reichman
May 6, 2015·Journal of Nanoscience and Nanotechnology·Ashraf Uddin, Xiaohan Yang
Apr 17, 2014·The Journal of Physical Chemistry Letters·Antje NeubauerStefan Lochbrunner
May 17, 2012·The Journal of Physical Chemistry Letters·Loren G KaakeAlan J Heeger

❮ Previous
Next ❯

Citations

Jul 16, 2019·The Journal of Chemical Physics·Xin He, Jian Liu
Jan 23, 2020·Journal of Computational Chemistry·Neethu AnandSivaranjana Reddy Vennapusa
Nov 30, 2019·The Journal of Chemical Physics·Henrik R Larsson
Aug 3, 2018·The Journal of Chemical Physics·Haobin Wang, Hans-Dieter Meyer
Aug 11, 2020·The Journal of Chemical Physics·Xiaoyu XieHaibo Ma
Aug 24, 2017·The Journal of Chemical Physics·Takehiro Yonehara, Takahito Nakajima
Nov 30, 2019·Physical Chemistry Chemical Physics : PCCP·Jie ZhengZhenggang Lan
Aug 26, 2020·Journal of the American Chemical Society·Irene ContiMarco Garavelli
Aug 6, 2021·Chemical Science·Ryan J MacDonellIvan Kassal
Jun 1, 2018·Journal of Chemical Theory and Computation·Xiaoyu XieAlessandro Troisi
Dec 14, 2016·Journal of Chemical Theory and Computation·Julius P P ZauleckRegina de Vivie-Riedle
Dec 18, 2020·The Journal of Physical Chemistry. a·Probal Nag, Sivaranjana Reddy Vennapusa
May 9, 2019·Journal of Chemical Theory and Computation·Alberto Baiardi, Markus Reiher

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.