Tetrahedral Honeycomb Surface Reconstructions of Quartz, Cristobalite and Stishovite

Overview

Journal Sci Rep

Specialty Science

Date 2018 Aug 11

PMID 30093648

Citations 4

Authors

Oleg D Feya

Qinggao Wang

Sergey V Lepeshkin

Vladimir S Baturin

Yurii A Uspenskii

Artem R Oganov

Affiliations

Soon will be listed here.

Abstract

Crystalline silica (SiO) is a major material used in many technologies, yet the exact surface structures of silica polymorphs are still mostly unknown. Here we perform a comprehensive study of surface reconstructions of α-cristobalite (001), α-quartz (001) and stishovite (110) and (100) using evolutionary algorithm USPEX in conjunction with ab initio calculations. We found the well-known "dense surface" to be among low-energy reconstructions of α-quartz (001), as well as its previously proposed distorted version, which we call "shifted surface". For cristobalite and stishovite we show the formation of reconstructions without dangling bonds which share common features with well-known "dense surface" of α-quartz (001). We call them "dense cristobalite" and "dense stishovite" - all of these have honeycomb arrangements of corner-sharing SiO-tetrahedra in the surface layers. These tetrahedral honeycombs have very low surface energies, and such tetrahedral surface pattern is observed even in stishovite (the bulk structure of which has SiO-octahedra, rather than SiO-tetrahedra).

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References

Blochl . Projector augmented-wave method. Phys Rev B Condens Matter. 1994; 50(24):17953-17979. DOI: 10.1103/physrevb.50.17953. View

Perdew , Burke , Ernzerhof . Generalized Gradient Approximation Made Simple. Phys Rev Lett. 1996; 77(18):3865-3868. DOI: 10.1103/PhysRevLett.77.3865. View

Oganov A, Lyakhov A, Valle M . How evolutionary crystal structure prediction works--and why. Acc Chem Res. 2011; 44(3):227-37. DOI: 10.1021/ar1001318. View

Gao Z, Dong X, Li N, Ren J . Novel Two-Dimensional Silicon Dioxide with in-Plane Negative Poisson's Ratio. Nano Lett. 2017; 17(2):772-777. DOI: 10.1021/acs.nanolett.6b03921. View

Lepeshkin S, Baturin V, Tikhonov E, Matsko N, Uspenskii Y, Naumova A . Super-oxidation of silicon nanoclusters: magnetism and reactive oxygen species at the surface. Nanoscale. 2016; 8(44):18616-18620. DOI: 10.1039/c6nr07504e. View

Kresse , Hafner . Ab initio molecular dynamics for open-shell transition metals. Phys Rev B Condens Matter. 1993; 48(17):13115-13118. DOI: 10.1103/physrevb.48.13115. View

NEUGEBAUER , Scheffler . Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111). Phys Rev B Condens Matter. 1992; 46(24):16067-16080. DOI: 10.1103/physrevb.46.16067. View

Eder S, Fladischer K, Yeandel S, Lelarge A, Parker S, Sondergard E . A Giant Reconstruction of α-quartz (0001) Interpreted as Three Domains of Nano Dauphine Twins. Sci Rep. 2015; 5:14545. PMC: 4597188. DOI: 10.1038/srep14545. View

Murashov V . Reconstruction of pristine and hydrolyzed quartz surfaces. J Phys Chem B. 2006; 109(9):4144-51. DOI: 10.1021/jp0402075. View

10.

Wang Q, Oganov A, Feya O, Zhu Q, Ma D . The unexpectedly rich reconstructions of rutile TiO2(011)-(2 × 1) surface and the driving forces behind their formation: an ab initio evolutionary study. Phys Chem Chem Phys. 2016; 18(29):19549-56. DOI: 10.1039/c6cp01203e. View

11.

Oganov A, Glass C . Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J Chem Phys. 2006; 124(24):244704. DOI: 10.1063/1.2210932. View

12.

Fubini B, Giamello E, Volante M, Bolis V . Chemical functionalities at the silica surface determining its reactivity when inhaled. Formation and reactivity of surface radicals. Toxicol Ind Health. 1990; 6(6):571-98. View

13.

Rimola A, Costa D, Sodupe M, Lambert J, Ugliengo P . Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments. Chem Rev. 2013; 113(6):4216-313. DOI: 10.1021/cr3003054. View

14.

Fubini B, Bolis V, Cavenago A, Volante M . Physicochemical properties of crystalline silica dusts and their possible implication in various biological responses. Scand J Work Environ Health. 1995; 21 Suppl 2:9-14. View

15.

Kresse , Furthmuller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186. DOI: 10.1103/physrevb.54.11169. View

16.

Wehinger B, Bosak A, Refson K, Mirone A, Chumakov A, Krisch M . Lattice dynamics of α-cristobalite and the Boson peak in silica glass. J Phys Condens Matter. 2015; 27(30):305401. DOI: 10.1088/0953-8984/27/30/305401. View