Global Potential Energy Minima of (H2O)n Clusters on Graphite

González, Briesta S.; Hernández-Rojas, Javier; Bretón, J.; Llorente, J. M. Gomez

doi:10.1021/jp074249f

Cited by 35 publications

(41 citation statements)

References 36 publications

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“…2c and d, respectively. 52 The charge transfer analysis shows that each H 2 O donates about 0.035 e. The relatively large dipole moment of H 2 O induces a large charge redistribution even in the opposite side of the adsorbed phosphorene surface. (Fig.…”

Section: Molecular Donorsmentioning

confidence: 98%

Energetics, Charge Transfer, and Magnetism of Small Molecules Physisorbed on Phosphorene

et al. 2015

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First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H 2 , H 2 O, NH 3 , NO, NO 2 , and O 2 , with phosphorene, and their energetics, charge transfer, and magnetic moment are evaluated on the basis of dispersion corrected density functional theory. Our calculations reveal that CO, H 2 , H 2 O and NH 3 molecules act as a weak donor, whereas O 2 and NO 2 act as a strong acceptor. While NO molecule donates electrons to graphene, it receives electrons from phosphorene. Among all the investigated molecules, NO 2 has the strongest interaction through hybridizing its frontier orbitals with the 3p orbital of phosphorene. The nontrivial and distinct charge transfer occurring between phosphorene and these physisorbed molecules not only renders phosphorene promising for application as a gas sensor, but also provides an effective route to modulating the polarity and density of carriers in phosphorene. In addition, the binding energy of H 2 on phosphorene is found to be 0.13 eV/H 2 , indicating that phosphorene is suitable for both stable room-temperature hydrogen storage and its subsequent facile release.

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Section: Molecular Donorsmentioning

confidence: 98%

Energetics, Charge Transfer, and Magnetism of Small Molecules Physisorbed on Phosphorene

et al. 2015

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“…Therefore, as the coverage increases, the cluster becomes more important, and a higher surface temperature is needed to desorb the molecules. Ab initio calculations from Lin et al (2005) and González et al (2007), determined the adsorption energies of a single water molecule, and to water molecules arrange as dimers, trimers, up to hexamers. These binding energies increase with the number of water molecules present in the cluster, but only if the cluster has two dimensions.…”

Section: Water Clustersmentioning

confidence: 99%

Water formation on bare grains: When the chemistry on dust impacts interstellar gas

Cazaux¹,

Cobut

Marseille

et al. 2010

A&A

100

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Context. Water and O 2 are important gas phase ingredients for cooling dense gas when forming stars. On dust grains, H 2 O is an important constituent of the icy mantle in which a complex chemistry is taking place, as revealed by hot core observations. The formation of water can occur on dust grain surfaces, and can impact gas phase composition. Aims. The formation of molecules such as OH, H 2 O, HO 2 and H 2 O 2 , as well as their deuterated forms and O 2 and O 3 is studied to assess how the chemistry varies in different astrophysical environments, and how the gas phase is affected by grain surface chemistry. Methods. We use Monte Carlo simulations to follow the formation of molecules on bare grains as well as the fraction of molecules released into the gas phase. We consider a surface reaction network, based on gas phase reactions, as well as UV photo-dissociation of the chemical species.Results. We show that grain surface chemistry has a strong impact on gas phase chemistry, and that this chemistry is very different for different dust grain temperatures. Low temperatures favor hydrogenation, while higher temperatures favor oxygenation. Also, UV photons dissociate the molecules on the surface, which can subsequently reform. The formation-destruction cycle increases the amount of species released into the gas phase. We also determine the timescales to form ices in diffuse and dense clouds, and show that ices are formed only in shielded environments, as supported by observations.

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“…Motivated by potential technological applications, including water desalination, electricity generation, and biochemical sensing, there has recently been significant effort in investigating the properties of water interacting with graphene. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] From a computational modeling perspective, realistic simulations of water at the interface with graphene sheets require an accurate representation of the underlying molecular interactions, at both short and long ranges. Several molecular dynamics (MD) studies, employing either force fields or ab initio methods, have been reported to characterize the behavior of water adsorbed on graphene.…”

Section: Introductionmentioning

confidence: 99%

Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene

Ajala

Voora

Mardirossian

et al. 2019

J. Chem. Theory Comput.

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The interactions of water with polycyclic aromatic hydrocarbons, from benzene to graphene, are investigated using various exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. The accuracy of the different functionals is assessed through comparisons with random phase approximation (RPA) and coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] calculations. Diffusion Monte Carlo (DMC) data reported in the literature are also used for comparison. Relatively large variations are found in interaction energies predicted by different DFT models, with GGA functionals underestimating the interaction strength for configurations with the water oxygen pointing toward the aromatic molecules. The meta-GGA B97M-rV and range-separated hybrid, meta-GGA ωB97M-V functionals provide nearly quantitative agreement with CCSD(T) values for the water-benzene, water-coronene, and water-circumcoronene dimers, while RPA and DMC predict interaction energies that differ by up to ∼1 kcal/mol and ∼0.4 kcal/mol from the corresponding CCSD(T) values, respectively. Similar trends among GGA, meta-GGA, and hybrid functionals are observed for larger polycyclic aromatic hydrocarbons. By performing absolutely localized molecular orbital energy decomposition analyses (ALMO-EDA), it is found that, independently of the number of carbon atoms and exchange-correlation functional, the dominant contributions to the interaction energies between water and polycyclic aromatic hydrocarbon molecules are the electrostatic and dispersion terms while polarization and charge transfer effects are negligibly small. Calculations carried out with GGA and meta-GGA functionals indicate that, as the number of carbon atoms increases, the interaction energies slowly converge to the corresponding values obtained for an infinite graphene sheet. 2

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Global Potential Energy Minima of (H₂O)_n Clusters on Graphite

Cited by 35 publications

References 36 publications

Energetics, Charge Transfer, and Magnetism of Small Molecules Physisorbed on Phosphorene

Energetics, Charge Transfer, and Magnetism of Small Molecules Physisorbed on Phosphorene

Water formation on bare grains: When the chemistry on dust impacts interstellar gas

Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene

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