نتایج جستجو برای: van der waals vdw interlayer force
تعداد نتایج: 394000 فیلتر نتایج به سال:
The most widely used criterion for the evaluation of chemical bonding, especially of weak bonding, are interatomic distances shorter than the sum of the van der Waals radii, d(X· · ·Y)< Σr(vdW)[X,Y]. The shortcomings of these radii are, however, so serious, that illicit conclusions are easily arrived at. It is proposed to discard the ‘shorter than Σr(vdW)’ criterion altogether and to rely on al...
Biomolecular systems that involve thousands of atoms are difficult to address with standard density functional theory (DFT) calculations. With the development of sparse-matter methods such as the van der Waals density functional (vdW-DF) method [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)], it is now possible to include the dispersive forces in DFT which are necessary to describe the coh...
High-Level Ab Initio Methods for Calculation of Potential Energy Surfaces of van der Waals Complexes
A systematic series of highly correlated calculations of van der Waals potential energy surfaces (PESs) with large basis sets is presented. Reference data at the coupled-cluster theory restricted to single, double, and noniterative triple excitations [CCSD(T)] level with large singly augmented correlation-consistent basis functions, supplementary bond functions, and counterpoise corrections are...
reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (dft) at b3lyp basis theory. the three-...
The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method. We explore the internal xc hole components, showing that they share properties with thos...
The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition...
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 ident...
Semiconductor heterostructures are the fundamental platform for many important device applications such as lasers, light-emitting diodes, solar cells, and high-electron-mobility transistors. Analogous to traditional heterostructures, layered transition metal dichalcogenide heterostructures can be designed and built by assembling individual single layers into functional multilayer structures, bu...
Is the plasmon description within the nonlocal correlation of the van der Waals density functional by Dion and coworkers (vdW-DF) robust enough to describe all exchange-correlation components? To address this question, we design an exchange functional based on this plasmon description as well as recent analysis on exchange in the large-s regime. In the regime with reduced gradients s = |∇n|/2nk...
van der Waals (vdW) heterostructures are promising building blocks for future ultrathin electronics. Fabricating vdW heterostructures by stamping monolayers at arbitrary angles provides an additional range of flexibility to tailor the resulting properties than could be expected by direct growth. Here, we report fabrication and comprehensive characterizations of WSe2/WS2 bilayer heterojunctions ...
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