Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902537" target="_blank" >RIV/60461373:22340/16:43902537 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jpca.6b00401" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.6b00401</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpca.6b00401" target="_blank" >10.1021/acs.jpca.6b00401</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

Popis výsledku v původním jazyce

A computational study of the possibilities of contemporary theoretical chemistry as regards calculated thermodynamic properties for molecular crystals from first principles is presented. The study is performed for a testing set of 22 low-temperature crystalline phases whose properties such as densities of phonon states, isobaric heat capacities, and densities are computed as functions of temperature within the quasi-harmonic approximation. Electronic structure and lattice dynamics are treated by plane-wave based calculations with optPBE-vdW functional. Comparison of calculated results with reliable critically assessed experimental data is especially emphasized.

Název v anglickém jazyce

Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

Popis výsledku anglicky

A computational study of the possibilities of contemporary theoretical chemistry as regards calculated thermodynamic properties for molecular crystals from first principles is presented. The study is performed for a testing set of 22 low-temperature crystalline phases whose properties such as densities of phonon states, isobaric heat capacities, and densities are computed as functions of temperature within the quasi-harmonic approximation. Electronic structure and lattice dynamics are treated by plane-wave based calculations with optPBE-vdW functional. Comparison of calculated results with reliable critically assessed experimental data is especially emphasized.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA15-07912S" target="_blank" >GA15-07912S: Nové 2D vrstevnaté chalkogenidové tenké vrstvy a 3D nanostruktury: Syntéza a charakterizace</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

120

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

2022-2034

Kód UT WoS článku

000373416600010

EID výsledku v databázi Scopus

2-s2.0-84963632216