Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

Abstract One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius. In this work we investigate, based on...

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Autores principales:	Felix T. Bölle, August E. G. Mikkelsen, Kristian S. Thygesen, Tejs Vegge, Ivano E. Castelli
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/1a825adc041c4a05bd90b518a7a8f08b
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spelling	oai:doaj.org-article:1a825adc041c4a05bd90b518a7a8f08b2021-12-02T17:04:02ZStructural and chemical mechanisms governing stability of inorganic Janus nanotubes10.1038/s41524-021-00505-92057-3960https://doaj.org/article/1a825adc041c4a05bd90b518a7a8f08b2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00505-9https://doaj.org/toc/2057-3960Abstract One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius. In this work we investigate, based on Density Functional Theory (DFT), the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus sheets. We show that for isovalent Janus sheets, the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation, while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric effects. From our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35 Å, which we hypothesize can display distinctive properties compared to their parent 2D monolayers. Simple descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.Felix T. BölleAugust E. G. MikkelsenKristian S. ThygesenTejs VeggeIvano E. CastelliNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Felix T. Bölle August E. G. Mikkelsen Kristian S. Thygesen Tejs Vegge Ivano E. Castelli Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
description	Abstract One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius. In this work we investigate, based on Density Functional Theory (DFT), the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus sheets. We show that for isovalent Janus sheets, the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation, while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric effects. From our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35 Å, which we hypothesize can display distinctive properties compared to their parent 2D monolayers. Simple descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.
format	article
author	Felix T. Bölle August E. G. Mikkelsen Kristian S. Thygesen Tejs Vegge Ivano E. Castelli
author_facet	Felix T. Bölle August E. G. Mikkelsen Kristian S. Thygesen Tejs Vegge Ivano E. Castelli
author_sort	Felix T. Bölle
title	Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
title_short	Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
title_full	Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
title_fullStr	Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
title_full_unstemmed	Structural and chemical mechanisms governing stability of inorganic Janus nanotubes
title_sort	structural and chemical mechanisms governing stability of inorganic janus nanotubes
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/1a825adc041c4a05bd90b518a7a8f08b
work_keys_str_mv	AT felixtbolle structuralandchemicalmechanismsgoverningstabilityofinorganicjanusnanotubes AT augustegmikkelsen structuralandchemicalmechanismsgoverningstabilityofinorganicjanusnanotubes AT kristiansthygesen structuralandchemicalmechanismsgoverningstabilityofinorganicjanusnanotubes AT tejsvegge structuralandchemicalmechanismsgoverningstabilityofinorganicjanusnanotubes AT ivanoecastelli structuralandchemicalmechanismsgoverningstabilityofinorganicjanusnanotubes
_version_	1718381834814881792

Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

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