Prediction of a stable helium-hydrogen compound: First-principles simulations

被引：6

作者：

Adeniyi, Adebayo O. ^{[1
]}

Adeleke, Adebayo A. ^{[1
]}

Li, Xue ^{[2
,3
]}

Liu, Hanyu ^{[2
,3
,4
]}

Yao, Yansun ^{[1
]}

机构：

[1] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada

[2] Jilin Univ, Coll Phys, Int Ctr Computat Method & Software, Changchun 130012, Peoples R China

[3] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China

[4] Jilin Univ, Int Ctr Future Sci, Key Lab Phys & Technol Adv Batteries, Minist Educ, Changchun 130012, Peoples R China

来源：

PHYSICAL REVIEW B | 2021年 / 104卷 / 02期

基金：

加拿大自然科学与工程研究理事会;

关键词：

PSEUDOPOTENTIALS; AMMONIA;

D O I：

10.1103/PhysRevB.104.024101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Despite extensive experimental and theoretical work, consensus on the crystal structure and stability of the helium-hydrogen system is lacking. In this study, we investigate the possibility of helium forming a stable compound with hydrogen by using a first-principles structure search method. As a result of first-principles simulations, we predict a helium-hydrogen compound that is mechanically stable below 8 GPa with a He(H-2)(3) stoichiometry. Topological analysis of electron density at the bond critical points shows that there exists a quantifiable level of van der Waals interaction between helium and hydrogen in this He(H-2)(3) crystal. Our current results provide a case of weak interaction in a mixed hydrogen-helium system, offering insights for the evolution of interiors of giant planets such as Jupiter and Saturn.

引用

页数：6

共 39 条

[1] A QUANTUM-THEORY OF MOLECULAR-STRUCTURE AND ITS APPLICATIONS [J].

BADER, RFW .

CHEMICAL REVIEWS, 1991, 91 (05) :893-928

[2] Electrostatic force driven helium insertion into ammonia and water crystals under pressure [J].

Bai, Yihong ;

Liu, Zhen ;

Botana, Jorge ;

Yan, Dadong ;

Lin, Hai-Qing ;

Sun, Jian ;

Pickard, Chris J. ;

Needs, Richard J. ;

Miao, Mao-Sheng .

COMMUNICATIONS CHEMISTRY, 2019, 2 (1)

[3] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[4] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].

BECKE, AD ;

EDGECOMBE, KE .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5397-5403

[5]

Dong X, 2017, NAT CHEM, V9, P440, DOI [10.1038/NCHEM.2716, 10.1038/nchem.2716]

[6] Looking into the giant planets [J].

Fortney, JJ .

SCIENCE, 2004, 305 (5689) :1414-1415

[7] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[8] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu [J].

Grimme, Stefan ;

Antony, Jens ;

Ehrlich, Stephan ;

Krieg, Helge .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)

[9] Comparative evolution of Jupiter and Saturn [J].

Hubbard, WB ;

Guillot, T ;

Marley, MS ;

Burrows, A ;

Lunine, JI ;

Saumon, DS .

PLANETARY AND SPACE SCIENCE, 1999, 47 (10-11) :1175-1182

[10] Van der Waals density functionals applied to solids [J].

Klimes, Jiri ;

Bowler, David R. ;

Michaelides, Angelos .

PHYSICAL REVIEW B, 2011, 83 (19)

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