We study the mutual interactions of simple parallel polymers within the framework of density-functional theory (DFT). As the conventional implementations of DFT do not treat the long-range dispersion [van der Waals (vdW)] interactions, we develop a systematic correction scheme for the nonlocal energy contribution of the polymer interaction at the intermediate to the asymptotic separations. We p...

Van der Waals (vdW) interaction, and its subtle interplay with chemically specific interactions and surface roughness at metal/organic interfaces, is critical to the understanding of structure-function relations in diverse areas, including catalysis, molecular electronics and self-assembly. However, vdW interactions remain challenging to characterize directly at the fundamental, single-molecule...

Lucy A. Weinert, Roy R. Chaudhuri, Jinhong Wang, Sarah E. Peters, Jukka Corander, Thibaut Jombart, Abiyad Baig, Kate J. Howell, Minna Vehkala, Niko Välimäki, David Harris, Tran Thi Bich Chieu, Nguyen Van Vinh Chau, James Campbell, Constance Schultsz, Julian Parkhill, Stephen D. Bentley, Paul R. Langford, Andrew N. Rycroft, Brendan W. Wren, Jeremy Farrar, Stephen Baker, Ngo Thi Hoa, Matthew T.G....

We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface s...

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to i...

Unusually long bonds or short intermolecular contacts occur in the title compounds reminiscent of pancake bonding. Pancake bonding interactions seem analogous to π-stacking interactions, but they display much shorter contact distances than normally seen in van der Waals (vdW) dimers. The interpretation of these SN and SeN containing structures has been an outstanding challenge for some time. Th...

rancesca Poli a,2, Sebastiaan Overeemb,∗,2, Gert Jan Lammersc,2, Giuseppe Plazzia,2, ichel Lecendreuxd,2, Claudio L. Bassetti e,1,2, Yves Dauvilliers f,1,2, Daniel Keeneg,1,2, amin Khatamih,1,2, Yulin Li i,j,1,2, Geert Mayerk,1,2, Hanna Nohynekl,1,2, Barbara Pahudm,1,2, eresa Paivan,1,2, Markku Partineno,1,2, Thomas E. Scammellp,1,2, Tom Shimabukuroq,1,2, iriam Sturkenboomr,1,2, Kristy van Dint...

van der Waals (vdW) forces, despite being relatively weak, hold the layers together in transition metal dichalcogenides (TMDs) and play a key role in their band structure evolution, hence profoundly affecting their physical properties. In this work, we experimentally probe the vdW interactions in MoS2 and other TMDs by measuring the valence band maximum (VBM) splitting (Δ) at K point as a funct...