Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Riley, Kevin E.; Pitoňák, Michal; Jurečka, Petr; Hobza, Pavel

doi:10.1021/cr1000173

Cited by 723 publications

(776 citation statements)

References 367 publications

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“…We chose the PBE [44] reference DFT functional, which is probably the most popular GGA functional. The problem of choosing the optimal DFT functional, particularly in its exchange component, to be combined with long-range vdW interactions and the related problem of completely eliminating double counting of correlation effects still remain open [19]; however they are expected to be more crucial for adsorption systems characterized by relatively strong adparticle-substrate bonds ("chemisorption") and, for instance, for the determination of the perpendicular vibration frequency [11] than for the equilibrium properties of the physisorbed systems we focus on in our paper.…”

Section: Computational Detailsmentioning

confidence: 99%

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

Silvestrelli¹,

Ambrosetti²

2016

J Low Temp Phys

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The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the case of the interaction of Xe with noble-metal surfaces, namely Ag(111), Au(111), and Cu(111).The study is also repeated by adopting the DFT/vdW-QHO-WF variant relying on the Quantum Harmonic Oscillator model which describes well many-body effects. Comparison of the computed equilibrium binding energies and distances, and the C 3 coefficients characterizing the adatomsurface van der Waals interactions, with available experimental and theoretical reference data shows that the methods perform well and elucidate the importance of properly including screening effects. The results are also compared with those obtained by other vdW-corrected DFT schemes, including PBE-D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal (PBE) Generalized Gradient Approximation (GGA) approaches.

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Section: Computational Detailsmentioning

confidence: 99%

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

Silvestrelli¹,

Ambrosetti²

2016

J Low Temp Phys

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“…Note that the main focus of this work is the possible influence of dispersion interactions, not only as a guideline for further exploiting structure-property relationships but also to bracket their not-yet-studied influence on global properties of these compounds, rather than the benchmarking of theoretical methods and/or density functionals [31][32][33]. This is why we just consider the BLYP [34,35] and B3LYP [36][37][38] exchange-correlation functionals, as an example of pure (without exact-like exchange) and hybrid (with a 20 % of exact-like exchange) models respectively, combined with an adequate representation of atomic orbitals (i.e.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Intra‐ and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

et al. 2015

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Cycloparaphenylenes (CPPs) are nanosized structures with challenging isolated and bulk properties. They can be also viewed as synthetic targets for the template-driven (potentially) bottom-up synthesis of carbon nanotubes. Thus, the step by step understanding of the supramolecular order at the nanoscale is of utmost relevance for further molecular engineering. We find here that intra-molecular noncovalent (dispersion) interactions must be taken into account to obtain accurate estimates of structural and optoelectronic properties of these[n]CPP compounds, analyzing also their influence as the number of repeat units increases from n = 4 up to n = 12, both in the gas phase and in solution. We also address the supramolecular self-assembly of

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“…Observing the systematic occurrence of close contacts in crystalline solids can thus provide great insights into the attractive interactions that atoms and molecular moieties can participate in. Close contacts play a crucial role in the properties of matter, especially condensed phases, and knowledge and control of these contacts enables the functional properties of materials-synthetic and natural-to be designed and optimized [1][2][3].…”

Section: Introductionmentioning

confidence: 99%

Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds

et al. 2018

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Modeling indicates the presence of a region of low electronic density (a Bσ-hole^) on group 14 elements, and this offers an explanation for the ability of these elements to act as electrophilic sites and to form attractive interactions with nucleophiles. While many papers have described theoretical investigations of interactions involving carbon and silicon, such investigations of the heavier group 14 elements are relatively scarce. The purpose of this review is to rectify, to some extent, the current lack of experimental data on interactions formed by germanium and tin with nucleophiles. A survey of crystal structures in the Cambridge Structural Database is reported. This survey reveals that close contacts between Ge or Sn and lone-pair-possessing atoms are quite common, they can be either intra-or intermolecular contacts, and they are usually oriented along the extension of the covalent bond formed by the tetrel with the most electron-withdrawing substituent. Several examples are discussed in which germanium and tin atoms bear four carbon residues or in which halogen, oxygen, sulfur, or nitrogen substituents replace one, two, or three of those carbon residues. These close contacts are assumed to be the result of attractive interactions between the involved atoms and afford experimental evidence of the ability of germanium and tin to act as electrophilic sites, namely tetrel bond (TB) donors. This ability can govern the conformations and the packing of organic derivatives in the solid state. TBs can therefore be considered a promising and robust tool for crystal engineering.

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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Cited by 723 publications

References 367 publications

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)

Intra‐ and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds

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