Water-Dimer Stability and Its Fullerene Encapsulations

Uhlı́k, Filip; Slanina, Zdenêk; Lee, Shyi Long; Wang, Bo Cheng; Adamowicz, Ludwik; Nagase, Shigeru

doi:10.1166/jctn.2015.3835

Cited by 15 publications

(5 citation statements)

References 54 publications

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“…In addition to the ΔH°0 term, also the dimerization enthalpy at room temperature ΔH°2 98.15 is presented, showing that the temperature dependence is not pronounced either. For comparison, one can recall the dimerization enthalpy ΔH°2 98.15 for water which is calculated, 26,27 in agreement with observations, around −3.5 kcal/mol. The dimerization of BFBAI 2 upon higher coverages can clearly represent an additional factor for the layer stabilization as well as for modulation of surface conditions.…”

Section: Resultssupporting

confidence: 79%

A Computational Characterization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cells

Slanina

Uhlı́k

Feng

et al. 2022

ECS J. Solid State Sci. Technol.

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The paper presents ongoing density-functional theory (DFT) computational support to research of hybrid perovskite solar cells to facilitate their understanding at molecular level. Very recently, doping by a iodine salt, namely 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine iodine BFBAI2, has been described that improves the power conversion efficiency and enhances device stability. As structural characteristics of BFBAI2 are not well known, they are supplied here through DFT calculations for both BFBAI2 monomer and dimer. The geometry optimizations are performed at the M06-2X/3-21G level, and energetics is refined with the M06-2X/Def2QZVP treatment. The dimerization potential-energy change is calculated as −6.2 kcal/mol. BFBAI2 exhibits highly non-uniform charge distribution, i.e., it is a clearly polar system that can strongly modulate surface conditions when adsorbed. The adsorption-energy gain for BFBAI2 on CsPbI3 perovskite is DFT evaluated as −13.2 kcal/mol.

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Section: Resultssupporting

confidence: 79%

A Computational Characterization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cells

Slanina

Uhlı́k

Feng

et al. 2022

ECS J. Solid State Sci. Technol.

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“…34 40,41 These authors revised the water dimer thermodynamics within the anharmonic regime during subsequent studies. [42][43][44] The change in the Gibbs free energy (DG 0 2) was evaluated over a temperature range using an anharmonic partition function obtained at the MP2/6-311++G** 42,43 and theMP2/aug- kcal/mol at T = 0K obtained using this anharmonic approach yielded a very good agreement with the reported spectroscopic value of -3.159 kcal/mol. 26 Note that the previously reported value 18 (-3.23±0.1 kcal/mol) based on scaled harmonic frequencies is just 0.1 kcal/mol larger than this result.…”

Section: Thermodynamic Propertiesmentioning

confidence: 55%

The water dimer II: Theoretical investigations

Mukhopadhyay

Xantheas

Saykally

2018

Chemical Physics Letters

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Molecular simulations from small molecules to large bio-macromolecules and polymer systems are routinely used to simulate thermodynamics properties of interests by molecular mechanics-based potentials. In a recent paper, via three different semi-empirical methods, we reported quantum singularities in molecular mechanics torsion potentials as signature of chemical bond break-up process revealed under experimental X-ray as broken chemical moieties. In this present work, applying rst principle methods of Hartree-Fock, Density Functional as well as Moller-Plesset techniques we have recon rmed the previous general predictions of singularities in the torsion potential for the case of water dimer that connects two water monomers by weak hydrogen bond. Due to quantum nature of chemical bond breaking process leading to break-point conditions in otherwise connected molecular topology aided by molecular mechanics based potentials, the singularities are also suggestive of large forces as onset in the bond-breaking process. We have presented the details of these novel interesting ndings in this paper. These results of quantum singularities can have signi cant impacts to improve current force elds and can open up new areas we de ne as "Fracture Molecular Mechanics" or "Fracture Force Field" in overlap regions of molecular and quantum mechanics based approaches to explore and account for chemical bond-breaking mechanisms in molecular simulation techniques.

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“…20 The anharmonic approach to evaluation of thermodynamic properties based on quantum-chemical methods is still rare. 21 However, the case of water-dimer thermodynamics shows that the anharmonic treatment leads [22][23][24][25][26] to a very good agreement with observed data, and it is therefore also applied here as the BFBAI 2 dimer contains two C-F...H-N hydrogen bonds 4,27 (Fig. 1).…”

Section: Calculationsmentioning

confidence: 61%

“…There are several ways how to improve the present computational description of this relatively complex system. However, the currently available computer resources do not yet allow for the highlevel treatments applied 23 in the case of the considerably simpler water dimer (like G3 theory 30 ). Another aspect is the presence of rotating groups in BFBAI 2 and its dimer.…”

Section: Resultsmentioning

confidence: 99%

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

Slanina,

Uhlík,

Feng

et al. 2023

ECS J. Solid State Sci. Technol.

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We continue with the density-functional theory (DFT) quantumchemical understanding of perovskite solar cells at molecular level. In particular, 2,2’-bis(trifluoromethyl)-[1,1’-biphenyl]-4,4’-diamine iodine (or BFBAI2, stoichiometry C14H12F6I2N2) is further calculated; the species is known to improve the power conversion efficiency and device stability. The thermodynamic-stability calculations are performed at the M06-2X/3-21G level with anharmonic vibrational analysis (including vibrationalrotational coupling) for construction of the vibrational-rotational partition functions. Dimerization is shown to be an essential feature of BFBAI2 (it is based on the formation of two hydrogen bonds). The BFBAI2 dimerization is described in the terms of the standard Gibbs energy and the related dimerization equilibrium constant. Comparisons are made with the water dimer, commonly used as a model system for hydrogen-bond formation. The equilibrium constants for the water dimerization are consistently lower than for the dimerization of BFBAI2, as the presence of two hydrogen bonds in the BFBAI2 dimer contributes to the larger stabilization. The dimerization of BFBAI2 upon higher surface coverages represents an additional factor for the layer stabilization as there is decrease in the standard Gibbs energy at moderate temperatures. The dimerization also brings additional features for modulation of surface conditions.

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Water-Dimer Stability and Its Fullerene Encapsulations

Cited by 15 publications

References 54 publications

A Computational Characterization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cells

A Computational Characterization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cells

The water dimer II: Theoretical investigations

A Note on Stability of a Dopant for Perovskite Solar Cells: Dimerization of 2,2′-bis(trifluoromethyl)-[1,1′-biphenyl]-4,4′-diamine Iodine

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