High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell

Autores
Bucknum, Michael J.; Castro, Eduardo Alberto
Año de publicación
2011
Idioma
inglés
Tipo de recurso
parte de libro
Estado
versión publicada
Descripción
In a previous report, the approximate crystalline structure and electronic structure of a novel, hypothetical hexagonal carbon allotrope has been disclosed. Employing the approximate extended Huckel method, this C structure was determined to be a semi-conducting structure. In contrast, a state-of-the-art density functional theory (DFT) optimization reveals the hexagonal structure to be metallic in band profile. It is built upon a bicyclo[2.2.2]-2,5,7-octatriene (barrelene) generating fragment molecule, and is a Catalan network, with the Wells point symbol (6⁶)₂(6³)₃ and the corresponding Schlafli symbol (6, 3.4). As the network is entirely composed of hexagons and, in addition, possesses hexagonal symmetry, lying in space group P6/mmm (space group #191), it has been given the name hexagonite. The present report describes a density functional theory (DFT) optimization of the lattice parameters of the parent hexagonite structure, with the result giving the optimized lattice parameters of a = 0.477 nm and c = 0.412 nm. A calculation is then reported of a simple diffraction pattern of hexagonite from these optimized lattice parameters, with Bragg spacings enumerated for the lattice out to fourth order. Results of a synchrotron diffraction study of carbon nanotubes which underwent cold compression in a diamond anvil cell (DAC) to 100 GPa, in which the carbon nanotubes have evidently collapsed into a hitherto unknown hexagonal C polymorph, are then compared to the calculated diffraction pattern for the DFT optimized hexagonite structure. It is seen that a close fit is obtained to the experimental data, with a standard deviation over the five matched reflections being given by σx = 0.003107 nm/reflection.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
Diamond Anvil Cell
Density functional theory
Infinite Family
Carbon Allotrope
Ultrasoft Pseudopotentials
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/146059

id SEDICI_34be9074bc62a054b97fd591137bda98
oai_identifier_str oai:sedici.unlp.edu.ar:10915/146059
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cellBucknum, Michael J.Castro, Eduardo AlbertoQuímicaDiamond Anvil CellDensity functional theoryInfinite FamilyCarbon AllotropeUltrasoft PseudopotentialsIn a previous report, the approximate crystalline structure and electronic structure of a novel, hypothetical hexagonal carbon allotrope has been disclosed. Employing the approximate extended Huckel method, this C structure was determined to be a semi-conducting structure. In contrast, a state-of-the-art density functional theory (DFT) optimization reveals the hexagonal structure to be metallic in band profile. It is built upon a bicyclo[2.2.2]-2,5,7-octatriene (barrelene) generating fragment molecule, and is a Catalan network, with the Wells point symbol (6⁶)₂(6³)₃ and the corresponding Schlafli symbol (6, 3.4). As the network is entirely composed of hexagons and, in addition, possesses hexagonal symmetry, lying in space group P6/mmm (space group #191), it has been given the name hexagonite. The present report describes a density functional theory (DFT) optimization of the lattice parameters of the parent hexagonite structure, with the result giving the optimized lattice parameters of a = 0.477 nm and c = 0.412 nm. A calculation is then reported of a simple diffraction pattern of hexagonite from these optimized lattice parameters, with Bragg spacings enumerated for the lattice out to fourth order. Results of a synchrotron diffraction study of carbon nanotubes which underwent cold compression in a diamond anvil cell (DAC) to 100 GPa, in which the carbon nanotubes have evidently collapsed into a hitherto unknown hexagonal C polymorph, are then compared to the calculated diffraction pattern for the DFT optimized hexagonite structure. It is seen that a close fit is obtained to the experimental data, with a standard deviation over the five matched reflections being given by σx = 0.003107 nm/reflection.Instituto de Investigaciones Fisicoquímicas Teóricas y AplicadasSpringer2011-07-19info:eu-repo/semantics/bookPartinfo:eu-repo/semantics/publishedVersionCapitulo de librohttp://purl.org/coar/resource_type/c_3248info:ar-repo/semantics/parteDeLibroapplication/pdf79-93http://sedici.unlp.edu.ar/handle/10915/146059enginfo:eu-repo/semantics/altIdentifier/isbn/978-94-007-1733-6info:eu-repo/semantics/altIdentifier/issn/1875-0745info:eu-repo/semantics/altIdentifier/issn/1875-0737info:eu-repo/semantics/altIdentifier/doi/10.1007/978-94-007-1733-6_5info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:32:21Zoai:sedici.unlp.edu.ar:10915/146059Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:32:21.992SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
title High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
spellingShingle High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
Bucknum, Michael J.
Química
Diamond Anvil Cell
Density functional theory
Infinite Family
Carbon Allotrope
Ultrasoft Pseudopotentials
title_short High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
title_full High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
title_fullStr High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
title_full_unstemmed High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
title_sort High pressure synthesis of the carbon allotrope hexagonite with carbon nanotubes in a diamond anvil cell
dc.creator.none.fl_str_mv Bucknum, Michael J.
Castro, Eduardo Alberto
author Bucknum, Michael J.
author_facet Bucknum, Michael J.
Castro, Eduardo Alberto
author_role author
author2 Castro, Eduardo Alberto
author2_role author
dc.subject.none.fl_str_mv Química
Diamond Anvil Cell
Density functional theory
Infinite Family
Carbon Allotrope
Ultrasoft Pseudopotentials
topic Química
Diamond Anvil Cell
Density functional theory
Infinite Family
Carbon Allotrope
Ultrasoft Pseudopotentials
dc.description.none.fl_txt_mv In a previous report, the approximate crystalline structure and electronic structure of a novel, hypothetical hexagonal carbon allotrope has been disclosed. Employing the approximate extended Huckel method, this C structure was determined to be a semi-conducting structure. In contrast, a state-of-the-art density functional theory (DFT) optimization reveals the hexagonal structure to be metallic in band profile. It is built upon a bicyclo[2.2.2]-2,5,7-octatriene (barrelene) generating fragment molecule, and is a Catalan network, with the Wells point symbol (6⁶)₂(6³)₃ and the corresponding Schlafli symbol (6, 3.4). As the network is entirely composed of hexagons and, in addition, possesses hexagonal symmetry, lying in space group P6/mmm (space group #191), it has been given the name hexagonite. The present report describes a density functional theory (DFT) optimization of the lattice parameters of the parent hexagonite structure, with the result giving the optimized lattice parameters of a = 0.477 nm and c = 0.412 nm. A calculation is then reported of a simple diffraction pattern of hexagonite from these optimized lattice parameters, with Bragg spacings enumerated for the lattice out to fourth order. Results of a synchrotron diffraction study of carbon nanotubes which underwent cold compression in a diamond anvil cell (DAC) to 100 GPa, in which the carbon nanotubes have evidently collapsed into a hitherto unknown hexagonal C polymorph, are then compared to the calculated diffraction pattern for the DFT optimized hexagonite structure. It is seen that a close fit is obtained to the experimental data, with a standard deviation over the five matched reflections being given by σx = 0.003107 nm/reflection.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description In a previous report, the approximate crystalline structure and electronic structure of a novel, hypothetical hexagonal carbon allotrope has been disclosed. Employing the approximate extended Huckel method, this C structure was determined to be a semi-conducting structure. In contrast, a state-of-the-art density functional theory (DFT) optimization reveals the hexagonal structure to be metallic in band profile. It is built upon a bicyclo[2.2.2]-2,5,7-octatriene (barrelene) generating fragment molecule, and is a Catalan network, with the Wells point symbol (6⁶)₂(6³)₃ and the corresponding Schlafli symbol (6, 3.4). As the network is entirely composed of hexagons and, in addition, possesses hexagonal symmetry, lying in space group P6/mmm (space group #191), it has been given the name hexagonite. The present report describes a density functional theory (DFT) optimization of the lattice parameters of the parent hexagonite structure, with the result giving the optimized lattice parameters of a = 0.477 nm and c = 0.412 nm. A calculation is then reported of a simple diffraction pattern of hexagonite from these optimized lattice parameters, with Bragg spacings enumerated for the lattice out to fourth order. Results of a synchrotron diffraction study of carbon nanotubes which underwent cold compression in a diamond anvil cell (DAC) to 100 GPa, in which the carbon nanotubes have evidently collapsed into a hitherto unknown hexagonal C polymorph, are then compared to the calculated diffraction pattern for the DFT optimized hexagonite structure. It is seen that a close fit is obtained to the experimental data, with a standard deviation over the five matched reflections being given by σx = 0.003107 nm/reflection.
publishDate 2011
dc.date.none.fl_str_mv 2011-07-19
dc.type.none.fl_str_mv info:eu-repo/semantics/bookPart
info:eu-repo/semantics/publishedVersion
Capitulo de libro
http://purl.org/coar/resource_type/c_3248
info:ar-repo/semantics/parteDeLibro
format bookPart
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/146059
url http://sedici.unlp.edu.ar/handle/10915/146059
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/isbn/978-94-007-1733-6
info:eu-repo/semantics/altIdentifier/issn/1875-0745
info:eu-repo/semantics/altIdentifier/issn/1875-0737
info:eu-repo/semantics/altIdentifier/doi/10.1007/978-94-007-1733-6_5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
79-93
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
_version_ 1844616202783031296
score 13.070432