Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

Shuttleworth, I.G.

doi:10.1016/j.jpcs.2015.06.016

Cited by 15 publications

(9 citation statements)

References 24 publications

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“…34,35 In the calculation of binding energy, we corrected the basis set superposition error (BSSE) by applying the counterpoise method. 36 ■ RESULTS AND DISCUSSION Binding Characteristics. We first explored the bonding nature of the MoS 2 /GV (GV = BG, CG, NG, BGO, CGO, NGO) bilayer heterostructures by evaluating the geometric structures.…”

Section: ■ Methodsmentioning

confidence: 99%

“…To eliminate the artificial electrostatic effects for asymmetric slabs, we considered the slab dipole correction. We computed the local DOS defined as the total DOS weighted with the electron density in the local region. , In the calculation of binding energy, we corrected the basis set superposition error (BSSE) by applying the counterpoise method …”

Section: Methodsmentioning

confidence: 99%

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Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS₂ on Interface Function and Hydrogen Evolution

Ri¹,

Kim²,

Ri³

et al. 2021

J. Phys. Chem. C

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Molybdenum disulfide (MoS2) attracts attention as a highly efficient and low-cost photocatalyst for hydrogen production but suffers from low conductance and high recombination rate of photogenerated charge carriers. In this work, we investigate the MoS2 heterostructures with graphene variants (GVs), including graphene, graphene oxide, and their boron- and nitrogen-doped variants, by first-principles calculations. A systematic comparison between graphene and graphene oxide composites is performed, and the contrary effect of B and N doping on interface function and hydrogen evolution is clarified. We find that upon the formation of the interfaces, some amount of electronic charge transfers from the GV side to the MoS2 layer, inducing the creation of an interface dipole and the reduction of work function, which is more pronounced in the graphene oxide composites. Moreover, our results reveal that N doping enhances the interface functions by forming donor-type interface states, whereas B doping reduces those functions by forming acceptor-type interface states. However, the B-doped systems exhibit a lower Gibbs free energy difference for hydrogen adsorption on the GV side than the N-doped systems, which deserves much consideration in the design of new functional photocatalysts.

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Section: ■ Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS₂ on Interface Function and Hydrogen Evolution

Ri¹,

Kim²,

Ri³

et al. 2021

J. Phys. Chem. C

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“…54 The basis set superposition error (BSSE) induced by the articial shortening of distances and strengthening of the interactions was corrected by applying the counterpoise corrections using 'ghost' atoms. 55,56…”

Section: Computational Detailsmentioning

confidence: 99%

Transition metal atom (Ti, V, Mn, Fe, and Co) anchored silicene for hydrogen evolution reaction

2019

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“…The BSSE corrections are much more important in systems that the interaction occurs via physical regime than by chemical bond and cannot be neglected here. 46,47,64,70 In order to verify that fact we have compared interaction potential before and after BSSE correction (see inset in Fig. 3).…”

Section: Nanocluster Interactionsmentioning

confidence: 95%

Role of ligand–ligand vs. core–core interactions in gold nanoclusters

Milowska

Stolarczyk

2016

Phys. Chem. Chem. Phys.

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The controlled assembly of ligand-coated gold nanoclusters (NCs) into larger structures paves the way for new applications ranging from electronics to nanomedicine. Here, we demonstrate through rigorous density functional theory (DFT) calculations employing novel functionals accounting for van der Waals forces that the ligand-ligand interactions determine whether stable assemblies can be formed. The study of NCs with different core sizes, symmetry forms, ligand lengths, mutual crystal orientations, and in the presence of a solvent suggests that core-to-core van der Waals interactions play a lesser role in the assembly. The dominant interactions originate from combination of steric effects, augmented by ligand bundling on NC facets, and related to them changes in electronic properties induced by neighbouring NCs. We also show that, in contrast to standard colloidal theory approach, DFT correctly reproduces the surprising experimental trends in the strength of the inter-particle interaction observed when varying the length of the ligands. The results underpin the importance of understanding NC interactions in designing gold NCs for a specific function.

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Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

Cited by 15 publications

References 24 publications

Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS₂ on Interface Function and Hydrogen Evolution

Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS₂ on Interface Function and Hydrogen Evolution

Transition metal atom (Ti, V, Mn, Fe, and Co) anchored silicene for hydrogen evolution reaction

Role of ligand–ligand vs. core–core interactions in gold nanoclusters

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Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

Cited by 15 publications

References 24 publications

Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS2 on Interface Function and Hydrogen Evolution

Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS2 on Interface Function and Hydrogen Evolution

Transition metal atom (Ti, V, Mn, Fe, and Co) anchored silicene for hydrogen evolution reaction

Role of ligand–ligand vs. core–core interactions in gold nanoclusters

Contact Info

Product

Resources

About

Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS₂ on Interface Function and Hydrogen Evolution

Contrary Effect of B and N Doping into Graphene and Graphene Oxide Heterostructures with MoS₂ on Interface Function and Hydrogen Evolution