Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory

Subhayan Roychoudhury; Carlo Motta; Stefano Sanvito

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Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory

机译：基于约束密度泛函理论的石墨烯板上物理吸附的苯的电荷转移能

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Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences between different charge-separated states, and it does not consist in determining a quasiparticle spectrum. We demonstrate that the simple local density approximation provides a good description of the level alignment along the entire binding curve, with excellent agreement to experiments at an infinite separation and to GW calculations close to the bonding distance. The method also allows us to explore the effects due to the presence of graphene structural defects and of multiple molecules. In general, all our results can be reproduced by a classical image charge model taking into account the finite dielectric constant of graphene.

机译：约束密度泛函理论（CDFT）用于评估苯分子接近石墨烯片时的能级排列。在CDFT中，可以方便地将问题映射到评估不同电荷分离状态之间的总能量差，并且不涉及确定准粒子光谱。我们证明，简单的局部密度近似可以很好地描述沿整个结合曲线的水平对齐方式，并且可以很好地同意无限分离的实验以及接近键合距离的GW计算。该方法还使我们能够探索由于存在石墨烯结构缺陷和多个分子而产生的影响。通常，考虑到石墨烯的有限介电常数，我们的所有结果都可以通过经典的图像电荷模型重现。

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《Physical review》 |2016年第4期|045130.1-045130.8|共8页
作者
Subhayan Roychoudhury; Carlo Motta; Stefano Sanvito;
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School of Physics, AMBER and CRANN Institute, Trinity College Dublin, Dublin 2, Ireland;

School of Physics, AMBER and CRANN Institute, Trinity College Dublin, Dublin 2, Ireland;

School of Physics, AMBER and CRANN Institute, Trinity College Dublin, Dublin 2, Ireland;

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1. Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory [J] . Roychoudhury Subhayan, Motta Carlo, Sanvito Stefano Physical review, B . 2016,第4期

机译：基于约束密度泛函理论的石墨烯板上物理吸附的苯的电荷转移能
2. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level [J] . Gillet Natacha, Berstis Laura, Wu Xiaojing, Journal of chemical theory and computation: JCTC . 2016,第10期

机译：使用约束密度泛函（CDFT）和有效哈密顿量方法在密度泛函理论（DFT）和片段轨道密度泛函紧密结合（FODFTB）级别上进行的桥梁介导电荷转移电子耦合计算
3. On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory [J] . Ziegler T., Krykunov M. The Journal of Chemical Physics . 2010,第7期

机译：用约束变分密度泛函理论计算具有标准密度泛函的电荷转移跃迁
4. Charge-Transfer Properties of Dye-Sensitized Solar Cells via Long-Range-Corrected Density Functional Theory [C] . Bryan M. Wong Materials Research Society Symposium . 2008

机译：通过远程校正密度函数理论的染料敏化太阳能电池的电荷转移性能
5. Studies in density functional theory: Functional expansion and a new form of the correlation energy density functional. [D] . Liu, Shubin. 1996

机译：密度泛函理论的研究：泛函和相关能量密度泛函的新形式。
6. Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfacesfrom Density Functional Theory [O] . David A. Egger, *, Zhen-Fei Liu, -1

机译：物理吸附分子-金属界面的可靠能级对准来自密度泛函理论
7. Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory [O] . Roychoudhury, Subhayan, Motta, Carlo, Sanvito, Stefano 2015

机译：物理吸附在石墨烯片上的苯的电荷转移能约束密度泛函理论

Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory

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