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See detailSize effects in the interface level alignment of dye-sensitized TiO 2 clusters
Marom, N.; Körzdörfer, T.; Ren, X. et al

in Journal of Physical Chemistry Letters (2014), 5(14), 2395-2401

The efficiency of dye-sensitized solar cells (DSCs) depends critically on the electronic structure of the interfaces in the active region. We employ recently developed dispersion-inclusive density ... [more ▼]

The efficiency of dye-sensitized solar cells (DSCs) depends critically on the electronic structure of the interfaces in the active region. We employ recently developed dispersion-inclusive density functional theory (DFT) and GW methods to study the electronic structure of TiO2 clusters sensitized with catechol molecules. We show that the energy level alignment at the dye-TiO2 interface is the result of an intricate interplay of quantum size effects and dynamic screening effects and that it may be manipulated by nanostructuring and functionalizing the TiO2. We demonstrate that the energy difference between the catechol LUMO and the TiO2 LUMO, which is associated with the injection loss in DSCs, may be reduced significantly by reducing the dimensions of nanostructured TiO2 and by functionalizing the TiO2 with wide-gap moieties, which contribute additional screening but do not interact strongly with the frontier orbitals of the TiO2 and the dye. Precise control of the electronic structure may be achieved via "interface engineering" in functional nanostructures. © 2014 American Chemical Society. [less ▲]

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See detailStructure and formation of synthetic hemozoin: Insights from first-principles calculations
Marom, N.; Tkatchenko, Alexandre UL; Kapishnikov, S. et al

in Crystal Growth and Design (2011), 11(8), 3332-3341

Malaria, an infectious disease once considered eradicated, has reemerged in recent years, primarily due to parasite resistance to commonly used synthetic antimalarial drugs. These drugs act by inhibiting ... [more ▼]

Malaria, an infectious disease once considered eradicated, has reemerged in recent years, primarily due to parasite resistance to commonly used synthetic antimalarial drugs. These drugs act by inhibiting crystallization of the malaria pigment, hemozoin (HZ). Thus, there is a vital need for understanding the process of HZ nucleation. In a companion paper, the pseudopolymorphic behavior of β-hematin, the synthetic form of HZ, has been characterized by X-ray diffraction (XRD) (Straasø, T.; Kapishnikov, S.; Kato, K.; Takata, M.; Als-Nielsen, J.; Leiserowitz, L.Cryst. Growth Des. 2011, 11, DOI: 10.1021/cg200410b). Here, we employ van der Waals (vdW)-corrected density functional theory (DFT) to study the two β-hematin crystal structures and their repeat unit, a heme dimer. We find that vdW interactions play a major role in the binding of the heme dimer and the β-hematin crystal. In addition, accounting for the periodic nature of the system is essential to obtaining the correct geometry of the heme dimer, which is affected by vdW interactions with adjacent dimers in the β-hematin crystal. The different stereoisomers of the heme dimer and their molecular crystals are close in energy, which is consistent with pseudopolymorphism in β-hematin, in agreement with recent XRD experiments. Finally, we use our results to comment on β-hematin crystallization mechanisms. This work demonstrates the viability of vdW-corrected DFT as a tool for gaining valuable insight into pertinent problems involving biological systems. © 2011 American Chemical Society. [less ▲]

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See detailDescribing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers
Marom, N.; Tkatchenko, Alexandre UL; Scheffler, M. et al

in Journal of Chemical Theory and Computation (2010), 6(1), 81-90

Noncovalent interactions, of which London dispersion is an important special case, are essential to many fields of chemistry. However, treatment of London dispersion is inherently outside the reach of ... [more ▼]

Noncovalent interactions, of which London dispersion is an important special case, are essential to many fields of chemistry. However, treatment of London dispersion is inherently outside the reach of (semi)local approximations to the exchange-correlation functional as well as of conventional hybrid density functionals based on semilocal correlation. Here, we offer an approach that provides a treatment of both dispersive interactions and the electronic structure within a computationally tractable scheme. The approach is based on adding the leading interatomic London dispersion term via pairwise ion-ion interactions to a suitably chosen nonempirical hybrid functional, with the dispersion coefficients and van der Waals radii determined from first-principles using the recently proposed "TS-vdW" scheme (Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 073005). This is demonstrated via the important special case of weakly bound metal-phthalocyanine dimers. The performance of our approach is additionally compared to that of the semiempirical M06 functional. We find that both the PBE-hybrid+vdW functional and the M06 functional predict the electronic structure and the equilibrium geometry well, but with significant differences in the binding energy and in their asymptotic behavior. Copyright © 2010 American Chemical Society. [less ▲]

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See detailStacking and registry effects in layered materials: The case of hexagonal boron nitride
Marom, N.; Bernstein, J.; Garel, J. et al

in Physical Review Letters (2010), 105(4),

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der ... [more ▼]

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is identified, along which band gap modulations of ∼0.6eV are obtained. We propose a simple geometric model that quantifies the registry matching between the layers and captures the essence of the corrugated h-BN interlayer energy landscape. The simplicity of this phenomenological model opens the way to the modeling of complex layered structures, such as carbon and boron nitride nanotubes. © 2010 The American Physical Society. [less ▲]

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