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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/146059
Ver los metadatos del registro completo
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 |