Isoglitter

Autores
Bucknum, Michael J.; Castro, Eduardo Alberto; Wen, Bin
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A novel orthorhombic lattice is described that is generated upon a 1,4-cyclohexadieneoid motif, and is a model of a potential allotrope of C. The orthorhombic lattice (Ammm, space group #65) that is described, is called isoglitter as it is a structural relative of the tetragonal glitter lattice (P4₂/mmc, space group #131) first proposed in 1994 by Bucknum et al. A geometrical optimization of the isoglitter lattice, employing the Cambridge Serial Total Energy Package (CASTEP) algorithm based upon density functional theory (DFT) was performed. The present report is an account of the CASTEP optimized isoglitter crystal structure, including an idealized drawing of the unit cell, and a set of optimized crystallographic coordinates for isoglitter. Results of an electronic band structure calculation, together with a density of states (DOS) profile for the lattice based upon CASTEP, are reported as well. The unit cell of isoglitter contains 8 C atoms and has a DFT modeled density of about 3.009 g/cm³. Isoglitter is comprised entirely of planar and chair-like 6-gons, and puckered 8-gons, in its structural pattern. The Wells point symbol for the network is cited here as (6³)(6⁵.8) and it is thus not a true graphene–diamond hybrid, where this point symbol translates to a Schlaefli symbol given as (62/9, 31/2). Based upon its connectivity, comprised of 3-connected trigonal planar vertices in a 1-to-1 stoichiometry with 4-connected tetrahedral vertices, the novel lattice is positioned midway between the graphene sheet, located at (6, 3), and the diamond lattice, located at (6, 4), in the topology mapping of structures described earlier by Wells.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Carbon allotrope
Crystalline
Glitter
Metallic
1, 4-cyclohexadiene
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:10915/131758

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network_name_str SEDICI (UNLP)
spelling IsoglitterBucknum, Michael J.Castro, Eduardo AlbertoWen, BinCiencias ExactasQuímicaCarbon allotropeCrystallineGlitterMetallic1, 4-cyclohexadieneA novel orthorhombic lattice is described that is generated upon a 1,4-cyclohexadieneoid motif, and is a model of a potential allotrope of C. The orthorhombic lattice (Ammm, space group #65) that is described, is called isoglitter as it is a structural relative of the tetragonal glitter lattice (P4₂/mmc, space group #131) first proposed in 1994 by Bucknum et al. A geometrical optimization of the isoglitter lattice, employing the Cambridge Serial Total Energy Package (CASTEP) algorithm based upon density functional theory (DFT) was performed. The present report is an account of the CASTEP optimized isoglitter crystal structure, including an idealized drawing of the unit cell, and a set of optimized crystallographic coordinates for isoglitter. Results of an electronic band structure calculation, together with a density of states (DOS) profile for the lattice based upon CASTEP, are reported as well. The unit cell of isoglitter contains 8 C atoms and has a DFT modeled density of about 3.009 g/cm³. Isoglitter is comprised entirely of planar and chair-like 6-gons, and puckered 8-gons, in its structural pattern. The Wells point symbol for the network is cited here as (6³)(6⁵.8) and it is thus not a true graphene–diamond hybrid, where this point symbol translates to a Schlaefli symbol given as (6<sup>2/9</sup>, 3<sup>1/2</sup>). Based upon its connectivity, comprised of 3-connected trigonal planar vertices in a 1-to-1 stoichiometry with 4-connected tetrahedral vertices, the novel lattice is positioned midway between the graphene sheet, located at (6, 3), and the diamond lattice, located at (6, 4), in the topology mapping of structures described earlier by Wells.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2012-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf2281-2290http://sedici.unlp.edu.ar/handle/10915/131758enginfo:eu-repo/semantics/altIdentifier/issn/0259-9791info:eu-repo/semantics/altIdentifier/issn/1572-8897info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-012-0030-xinfo: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:UNLP2025-09-29T11:31:48Zoai:sedici.unlp.edu.ar:10915/131758Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:48.297SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Isoglitter
title Isoglitter
spellingShingle Isoglitter
Bucknum, Michael J.
Ciencias Exactas
Química
Carbon allotrope
Crystalline
Glitter
Metallic
1, 4-cyclohexadiene
title_short Isoglitter
title_full Isoglitter
title_fullStr Isoglitter
title_full_unstemmed Isoglitter
title_sort Isoglitter
dc.creator.none.fl_str_mv Bucknum, Michael J.
Castro, Eduardo Alberto
Wen, Bin
author Bucknum, Michael J.
author_facet Bucknum, Michael J.
Castro, Eduardo Alberto
Wen, Bin
author_role author
author2 Castro, Eduardo Alberto
Wen, Bin
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Carbon allotrope
Crystalline
Glitter
Metallic
1, 4-cyclohexadiene
topic Ciencias Exactas
Química
Carbon allotrope
Crystalline
Glitter
Metallic
1, 4-cyclohexadiene
dc.description.none.fl_txt_mv A novel orthorhombic lattice is described that is generated upon a 1,4-cyclohexadieneoid motif, and is a model of a potential allotrope of C. The orthorhombic lattice (Ammm, space group #65) that is described, is called isoglitter as it is a structural relative of the tetragonal glitter lattice (P4₂/mmc, space group #131) first proposed in 1994 by Bucknum et al. A geometrical optimization of the isoglitter lattice, employing the Cambridge Serial Total Energy Package (CASTEP) algorithm based upon density functional theory (DFT) was performed. The present report is an account of the CASTEP optimized isoglitter crystal structure, including an idealized drawing of the unit cell, and a set of optimized crystallographic coordinates for isoglitter. Results of an electronic band structure calculation, together with a density of states (DOS) profile for the lattice based upon CASTEP, are reported as well. The unit cell of isoglitter contains 8 C atoms and has a DFT modeled density of about 3.009 g/cm³. Isoglitter is comprised entirely of planar and chair-like 6-gons, and puckered 8-gons, in its structural pattern. The Wells point symbol for the network is cited here as (6³)(6⁵.8) and it is thus not a true graphene–diamond hybrid, where this point symbol translates to a Schlaefli symbol given as (6<sup>2/9</sup>, 3<sup>1/2</sup>). Based upon its connectivity, comprised of 3-connected trigonal planar vertices in a 1-to-1 stoichiometry with 4-connected tetrahedral vertices, the novel lattice is positioned midway between the graphene sheet, located at (6, 3), and the diamond lattice, located at (6, 4), in the topology mapping of structures described earlier by Wells.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description A novel orthorhombic lattice is described that is generated upon a 1,4-cyclohexadieneoid motif, and is a model of a potential allotrope of C. The orthorhombic lattice (Ammm, space group #65) that is described, is called isoglitter as it is a structural relative of the tetragonal glitter lattice (P4₂/mmc, space group #131) first proposed in 1994 by Bucknum et al. A geometrical optimization of the isoglitter lattice, employing the Cambridge Serial Total Energy Package (CASTEP) algorithm based upon density functional theory (DFT) was performed. The present report is an account of the CASTEP optimized isoglitter crystal structure, including an idealized drawing of the unit cell, and a set of optimized crystallographic coordinates for isoglitter. Results of an electronic band structure calculation, together with a density of states (DOS) profile for the lattice based upon CASTEP, are reported as well. The unit cell of isoglitter contains 8 C atoms and has a DFT modeled density of about 3.009 g/cm³. Isoglitter is comprised entirely of planar and chair-like 6-gons, and puckered 8-gons, in its structural pattern. The Wells point symbol for the network is cited here as (6³)(6⁵.8) and it is thus not a true graphene–diamond hybrid, where this point symbol translates to a Schlaefli symbol given as (6<sup>2/9</sup>, 3<sup>1/2</sup>). Based upon its connectivity, comprised of 3-connected trigonal planar vertices in a 1-to-1 stoichiometry with 4-connected tetrahedral vertices, the novel lattice is positioned midway between the graphene sheet, located at (6, 3), and the diamond lattice, located at (6, 4), in the topology mapping of structures described earlier by Wells.
publishDate 2012
dc.date.none.fl_str_mv 2012-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/131758
url http://sedici.unlp.edu.ar/handle/10915/131758
dc.language.none.fl_str_mv eng
language eng
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info:eu-repo/semantics/altIdentifier/issn/1572-8897
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-012-0030-x
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
2281-2290
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instname:Universidad Nacional de La Plata
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instname_str Universidad Nacional de La Plata
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repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
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