DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates

Detalhes bibliográficos
Autor(a) principal: Castilho, Caio Mário Castro de
Data de Publicação: 2011
Outros Autores: Freitas, Rafael Rodrigues de Queiróz, Mota, Fernando de Brito, Rivelino, Roberto
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/5303
Resumo: p. 12348–12356
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spelling Castilho, Caio Mário Castro deFreitas, Rafael Rodrigues de QueirózMota, Fernando de BritoRivelino, RobertoCastilho, Caio Mário Castro deFreitas, Rafael Rodrigues de QueirózMota, Fernando de BritoRivelino, Roberto2012-02-04T12:19:57Z2012-02-04T12:19:57Z20110022-3654http://www.repositorio.ufba.br/ri/handle/ri/5303v. 115p. 12348–12356We have investigated the structure, adsorption, electronic states, and charge transfer of small water aggregates on the surface of a graphene layer using density functional theory. Our calculations were focused on water adsorbates containing up to five water molecules interacting with one and both sides of a perfect freestanding sheet. Different orientations of the aggregates with respect to the graphene sites were considered. The results show that the adsorption energy of one water molecule is primarily determined by its orientation, although it is also strongly dependent on the implemented functional scheme. Despite its intrinsic difficulties with dispersion interactions, the Perdew and Wang’s exchange-correlation functional may be a viable alternative to investigate the adsorption of large molecular aggregates on a graphene surface. Although water physisorption is expected to occur in the regime of droplets, we found no induced impurity states close to the Fermi level of graphene interacting with small water clusters. In order to investigate the donor/acceptor tendency of the water clusters on graphene, we have performed a Bader charge analysis. Considering the charge transfer mechanism, we have noticed that it should preferentially occur from water to graphene only when the oxygen atom is pointing toward the surface. Otherwise, and in the case of larger adsorbed clusters, charge transfers systematically occur from graphene to water.Submitted by Ana Valéria de Jesus Moura (anavaleria_131@hotmail.com) on 2012-02-04T12:19:57Z No. of bitstreams: 1 DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates.pdf: 2941212 bytes, checksum: b8de5fc4ea5c9e8ece1c0adb33668d0e (MD5)Made available in DSpace on 2012-02-04T12:19:57Z (GMT). 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dc.title.pt_BR.fl_str_mv DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
dc.title.alternative.pt_BR.fl_str_mv The Journal of physical chemistry
title DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
spellingShingle DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
Castilho, Caio Mário Castro de
title_short DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
title_full DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
title_fullStr DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
title_full_unstemmed DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
title_sort DFT Studies of the Interactions of a Graphene Layer with Small Water Aggregates
author Castilho, Caio Mário Castro de
author_facet Castilho, Caio Mário Castro de
Freitas, Rafael Rodrigues de Queiróz
Mota, Fernando de Brito
Rivelino, Roberto
author_role author
author2 Freitas, Rafael Rodrigues de Queiróz
Mota, Fernando de Brito
Rivelino, Roberto
author2_role author
author
author
dc.contributor.author.fl_str_mv Castilho, Caio Mário Castro de
Freitas, Rafael Rodrigues de Queiróz
Mota, Fernando de Brito
Rivelino, Roberto
Castilho, Caio Mário Castro de
Freitas, Rafael Rodrigues de Queiróz
Mota, Fernando de Brito
Rivelino, Roberto
description p. 12348–12356
publishDate 2011
dc.date.issued.fl_str_mv 2011
dc.date.accessioned.fl_str_mv 2012-02-04T12:19:57Z
dc.date.available.fl_str_mv 2012-02-04T12:19:57Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
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dc.identifier.uri.fl_str_mv http://www.repositorio.ufba.br/ri/handle/ri/5303
dc.identifier.issn.none.fl_str_mv 0022-3654
dc.identifier.number.pt_BR.fl_str_mv v. 115
identifier_str_mv 0022-3654
v. 115
url http://www.repositorio.ufba.br/ri/handle/ri/5303
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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