Quantum‐mechanical condensed matter simulations with CRYSTAL

Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto; Zicovich‐Wilson, Claudio M.; Civalleri, Bartolomeo; Rérat, Michel; Casassa, Silvia; Baima, Jacopo; Salustro, Simone; Kirtman, Bernard

doi:10.1002/wcms.1360

Cited by 1,448 publications

(1,367 citation statements)

References 274 publications

(429 reference statements)

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“…CRYSTAL14 [48,49] was used for geometry optimizations and single-point calculationsi nt he crystal, using the B3LYP functional and Grimme dispersion correction [50] (for all atoms except iodine). Theb asis sets used were of POB_TZVPq uality.…”

Section: Methodsmentioning

confidence: 99%

Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide

Poręba

Ernst

Zimmer³

et al. 2019

Angew Chem Int Ed

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We report the high-pressure structural characterization of an organic polyiodide salt in which ap rogressive addition of iodine to triiodide groups occurs.C ompression leads to the initial formation of discrete heptaiodide units, followed by polymerization to a3Danionic network. Although the structural changes appear to be continuous,t he insulating salt becomes as emiconducting polymer above1 0GPa.T he features of the pre-reactive state and the polymerized state are revealed by analysis of the computed electron and energy densities.T he unusually high electrical conductivity can be explained with the formation of new bonds.Polyiodides (PIs) in crystal form were discovered about 200 years ago. [1] Their structural diversity,which is due to the bonding flexibility of iodine,r emains the subject of continuous interest. [2][3][4] Nowadays,v arious PIs are known, ranging from I 3 À to I 29 3À ,with the general formula I nÀ 2 m+n and n up to 4. Their building blocks consist of I 3 À as adonor and I 2 as an acceptor forming ac harge transfer (CT) complex. CT complexes can interact further to form extended structures with various topologies,u pt oc ubic networks.A st he aggregation of iodine units is somewhat unpredictable,t he design of PIs is not easy.Moreover,the classification of higher units is,thus far,pragmatically based on the distance between iodine atoms,but universal criteria are still lacking.Different theoretical approaches to study bonds in PIs exist, for example,calculations of the potential energy surface and bond order, [5] energy decomposition analysis (EDA), [6] analysis of the electron density and its Laplacian at bond critical points (BCP), [7] theelectron localization function, and the one-electron potential. [8] Furthermore,t he energy den-

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Section: Methodsmentioning

confidence: 99%

Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide

Poręba

Ernst

Zimmer³

et al. 2019

Angew Chem Int Ed

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“…Our first-principles calculations were performed using the expansion of Bloch functions over Gaussian atomic orbitals as implemented in CRYSTAL17 code [30] within the density functional theory (DFT) approach. The enhanced tolerance of 10 −8 was used in direct lattice summations for the overlap threshold in one-electron integrals, for the overlap and penetration threshold in Coulomb integrals and for the overlap threshold in exchange integrals.…”

Section: Methodsmentioning

confidence: 99%

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S₂‐Based Nanotubes

2019

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Comparative hybrid density functional calculations on the structure, stability, and phonon frequencies of monolayers and single-walled nanotubes are performed for Zr(Hf)S 2 disulfides. The first-principles calculations of HfS 2 -based nanotubes are made for the first time. The symmetry analysis of infrared and Raman active vibrational modes in ZrS 2 and HfS 2 nanotubes is made using the induced representations of the isogonal point groups of line groups. It is shown that the number of infrared and Raman active modes is constant for NTs with the same chirality type. The correlation of the phonon modes of the nanotubes of relatively large diameters with those of monolayer is analyzed. The thermodynamic functions of monolayers and nanotubes with various chirality and diameters are calculated on the basis of the obtained phonon frequencies. It is established that the phonon contribution to the nanotube strain energy is small, but may be important for an accurate estimate of the stability of the nanotubes of small diameters. The calculated results show that the thermal contributions to Helmholtz free energy are positive; thereby they slightly reduce the stability of ZrS 2 and HfS 2 nanotubes at elevated temperatures.

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“…[50] The amount of Hartree-Fock exchange was reduced from 20 %t o1 4% in order to improve the accuracy for electronic band gaps as shown in ap revious study. [52] The following basis sets were used: all-electron pob-TZVP [53] for Ka nd O, effective core potentials ECP60MWB and modified basis sets by Dolg et al [54] for Ta and W, and ECP28MDF with modified Def2-QVZPP basis sets [55] for Sn. [52] The following basis sets were used: all-electron pob-TZVP [53] for Ka nd O, effective core potentials ECP60MWB and modified basis sets by Dolg et al [54] for Ta and W, and ECP28MDF with modified Def2-QVZPP basis sets [55] for Sn.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

The Influence of Tin(II) Incorporation on Visible Light Absorption and Photocatalytic Activity in Defect‐Pyrochlores

Weiß

Bredow²,

Marschall

2018

Chemistry A European J

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Thed efect pyrochlore KTaWO 6 has been used to systematicallyi nvestigate the effect of Sn II incorporation conditions on theb and structure and subsequentp hotocatalytic properties.D ifferent tin precursors show varying influ-ence on the resultingb and gap. While the optimum conditions diminish the band gap by up to 1.4 eV,t he increasei n visible light absorption does not correlate with an increase of photocatalytic activity.Supporting information and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

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Quantum‐mechanical condensed matter simulations with CRYSTAL

Abstract: The features of the publicly distributed CRYSTAL program for quantum‐mechanical condensed matter simulations are reviewed and the latest version of the code, namely CRYSTAL17, is introduced.

Cited by 1,448 publications

References 274 publications

Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide

Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S₂‐Based Nanotubes

The Influence of Tin(II) Incorporation on Visible Light Absorption and Photocatalytic Activity in Defect‐Pyrochlores

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Quantum‐mechanical condensed matter simulations with CRYSTAL

Abstract: The features of the publicly distributed CRYSTAL program for quantum‐mechanical condensed matter simulations are reviewed and the latest version of the code, namely CRYSTAL17, is introduced.

Cited by 1,448 publications

References 274 publications

Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide

Pressure‐Induced Polymerization and Electrical Conductivity of a Polyiodide

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2‐Based Nanotubes

The Influence of Tin(II) Incorporation on Visible Light Absorption and Photocatalytic Activity in Defect‐Pyrochlores

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First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S₂‐Based Nanotubes