The importance of being bonded

S., Rzepa Henry

doi:10.1038/nchem.373

Cited by 43 publications

(39 citation statements)

References 18 publications

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“…Previously, it has been reported that a fully hydrogenated silica surface was inert with respect to the adsorption of Au atoms, even though the binding energy between Au and Si surface dangling bonds (3.8 eV) or O dangling bonds (2.7 eV) was higher than that between Au and any surface site at the TiO 2 surface37. Since the bonding nature is still confusing38, based on previous research on the adsorption of thiols on Au surfaces39, we performed DFT calculations for the interfacial binding between Sb 2 S 3 nanoparticles and the deprotonated HNTs surface. The DOS for the Sb 2 S 3 /HNTs nanocomposites surface structure remained the same as the algebraic sum of the DOS of Sb 2 S 3 and that of the HNTs surface before and after physisorption.…”

Section: Resultsmentioning

confidence: 99%

Controlled Assembly of Sb2S3 Nanoparticles on Silica/Polymer Nanotubes: Insights into the Nature of Hybrid Interfaces

Yang

et al. 2013

Sci Rep

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Silica nanotubes can serve as high aspect ratio templates for the deposition of inorganic nanoparticles to form novel hybrids. However, the nature of the interfacial binding is still an unresolved challenge when considered at the atomic level. In this work, novel nanocomposites have been successfully fabricated by the controlled nucleation and assembly of Sb2S3 nanoparticles on the surface of mercaptopropyl-functionalized silica/polymer hybrid nanotubes (HNTs). The Sb2S3 nanoparticles were strongly attached to the HNTs surface by interactions between the pendent thiol groups and inorganic sulfur atoms. Detailed analysis of the geometric and electronic structure using first–principle density functional theory demonstrates charge transfer from the nanoparticles to the underlying HNTs at the Sb2S3/HNTs interfaces. Formation of a packed array of Sb2S3 nanoparticles on the HNTs results in mixing of the electronic states of the components, and is mediated by the mercaptopropyl bridges between Sb2S3 and the outer layer of the HNTs.

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Section: Resultsmentioning

confidence: 99%

Controlled Assembly of Sb2S3 Nanoparticles on Silica/Polymer Nanotubes: Insights into the Nature of Hybrid Interfaces

Yang

et al. 2013

Sci Rep

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“…The definition of a chemical bond varies between different models, so direct comparisons are often problematic (Rzepa 2009), e.g., between models that define bonds based on counting electron pairs or an inverse strength-distance relationship. Gibbs et al (2014), however, surveyed s ij and r b in several oxide minerals and molecular analogs, and observed the relationship shown in Equation 4, where R M-O is the metal-oxygen bond length, s M-O is the Pauling bond strength (i.e., an averaged bond valence calculated by dividing the atomic valence of the cation by its coordination number), and r is the row number of the element (taking the second row starting with Li as r = 1).…”

Section: Atoms In Molecules and The Bvmmentioning

confidence: 99%

AIM analysis and the form of the bond-valence equation

Wander

Bickmore

Lind

et al. 2014

American Mineralogist

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The bond-valence model (BVM) posits an inverse relationship between bond valence (essentially bond order) and bond length, typically described by either exponential or power-law equations. To assess the value of these forms for describing a wider range of bond lengths than found in crystals, we first assume that the bond critical point density (r b , reported in e -/Å 3 ) is at least roughly proportional to bond valence. We then calculate r b -distance curves for several diatomic pairs using electronic structure calculations (CCSD/aug-cc-pVQZ) and Atoms-In-Molecules (AIM) analysis. The shapes of these curves cannot be completely described by the standard exponential and power-law forms, but are well described by a threeparameter hybrid of the exponential and power-law forms. The r b -distance curves for covalent bonds tend to exhibit exponential behavior, while metallic bonds exhibit power-law behavior, and ionic bonds tend to exhibit a combination of the two. We next use a suite of both experimental and calculated (B3LYP/ Def2-TZVP) molecular structures of oxo-molecules, for which we could infer X-O bond valences of ~1 or ~2 v.u., combined with some crystal structure data, to estimate the curvature of the bond valencelength relationship in the high-valence region. Consistent with the results for the r b -distance curves, the standard forms of the bond valence-length equation become inadequate to describe high-valence bonds as they become more ionic. However, some of these systems demonstrate even higher curvature changes than our three-parameter hybrid form can manage. Therefore, we introduce a four-parameter hybrid form, and discuss possible reasons for the severe curvature. Although the addition of more parameters to the bond valence-length equation comes at a cost in terms of model simplicity and ease of optimization, they will be necessary to make the BVM useful for molecular systems and transition states.

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“…Put simply, the main exchange mechanism, the scientific journal, is accepted [1] as seriously lagging behind in its fitness for purpose. It is in urgent need of reinvention; one experiment in such was presented as a data-rich chemical exploratorium [2]. My case here in this article will be based on my recent research experiences in two specific areas.…”

Section: Introductionmentioning

confidence: 99%

“…To analyse these features requires evaluating the wavefunction of a (small fragment) of the system. This is then inspected for not only the electronic interactions between covalent bonds themselves but also the nature of any close (non-covalent) contacts between pairs of atoms which do not classify as bonds or appear in a bond connection table (and are therefore un-indexed and hence neglected) [2]. …”

Section: Introductionmentioning

confidence: 99%

Chemical datuments as scientific enablers

2013

J Cheminform

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This article is an attempt to construct a chemical datument as a means of presenting insights into chemical phenomena in a scientific journal. An exploration of the interactions present in a small fragment of duplex Z-DNA and the nature of the catalytic centre of a carbon-dioxide/alkene epoxide alternating co-polymerisation is presented in this datument, with examples of the use of three software tools, one based on Java, the other two using Javascript and HTML5 technologies. The implications for the evolution of scientific journals are discussed.

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The importance of being bonded

Cited by 43 publications

References 18 publications

Controlled Assembly of Sb2S3 Nanoparticles on Silica/Polymer Nanotubes: Insights into the Nature of Hybrid Interfaces

Controlled Assembly of Sb2S3 Nanoparticles on Silica/Polymer Nanotubes: Insights into the Nature of Hybrid Interfaces

AIM analysis and the form of the bond-valence equation

Chemical datuments as scientific enablers

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