Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

J. C. Sancho-García; J. Aragó; E. Ortí; Y. Olivier

doi:10.1063/1.4806436

Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

The Journal of Chemical Physics ◽

10.1063/1.4806436 ◽

2013 ◽

Vol 138 (20) ◽

pp. 204304 ◽

Cited By ~ 16

Author(s):

J. C. Sancho-García ◽

J. Aragó ◽

E. Ortí ◽

Y. Olivier

Keyword(s):

First Principles ◽

Lattice Energy ◽

Anthracene Crystal

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High-Pressure Properties of Na3ClO Anti-perovskite from First Principles: an exploratory study

MRS Proceedings ◽

10.1557/proc-499-167 ◽

1997 ◽

Vol 499 ◽

Cited By ~ 2

Author(s):

A. V. G. Chizmeshya ◽

O. F. Sankey ◽

P. F. McMillan

Keyword(s):

First Principles ◽

Theoretical Study ◽

Ambient Pressure ◽

Lattice Energy ◽

Cubic Phase ◽

Compression Behavior ◽

Symmetry Structure ◽

Flapw Method ◽

Static Lattice ◽

The Ideal

ABSTRACTWe present the results of an exploratory theoretical study of Na3ClO in the anti-perovskite structure. The FLAPW method is used to calculate the static lattice properties, pressure equation of state, and the ferroic Flu phonon frequencies in the cubic PmSm phase. We also compute the compression behavior of NaCl and Na2O and find that the lattice energy of Na3ClO at ambient pressure (static lattice) is only marginally larger than of products, in agreement with experiment. However, detailed calculations reveal M- and R-point phonon instabilities in the ideal cubic phase and suggest the existence of lower symmetry structure involving slight rotations of ONa6 octahedra.

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First-Principles Lattice Energy Calculation of Urea and Hexamine Crystals by a Combination of Periodic DFT and MP2 Two-Body Interaction Energy Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp912028q ◽

2010 ◽

Vol 114 (20) ◽

pp. 6799-6805 ◽

Cited By ~ 24

Author(s):

Seiji Tsuzuki ◽

Hideo Orita ◽

Kazumasa Honda ◽

Masuhiro Mikami

Keyword(s):

Interaction Energy ◽

First Principles ◽

Lattice Energy ◽

Energy Calculation ◽

Energy Calculations ◽

Body Interaction ◽

Periodic Dft

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Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

Science ◽

10.1126/science.1254419 ◽

2014 ◽

Vol 345 (6197) ◽

pp. 640-643 ◽

Cited By ~ 165

Author(s):

Jun Yang ◽

Weifeng Hu ◽

Denis Usvyat ◽

Devin Matthews ◽

Martin Schütz ◽

...

Keyword(s):

Crystal Structure ◽

First Principles ◽

Structure Prediction ◽

Lattice Energy ◽

Crystal Structure Prediction ◽

Order Of Magnitude ◽

Crystalline Benzene ◽

Effects Of Temperature ◽

Magnitude Improvement

Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.

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