On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems

Mostrar todas las versiones(2)

In a previous publication, the so-called statistical population analysis (spa) has been developed and applied to id periodic systems (polymers). The goal of the present work is to implement the formalism extended to higher dimensional cases and to perform its application to 2D layers (graphite and h...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Bochicchio, R.C., Reale, H.F.
Formato: JOUR
Materias:
2D layer
Atomic adsorptions
Chemical bondings
Chemisorption bond
Crystalline systems
Electronic distribution
Hexagonal boron nitride
Higher-dimensional
Population analysis
Semi-empirical
State functions
Adsorption
Binding energy
Chemical bonds
Chemisorption
Crystalline materials
Cubic boron nitride
D region
Graphite
Population distribution
Two dimensional
Population statistics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09534075_v26_n24_p4871_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_09534075_v26_n24_p4871_Bochicchio
record_format dspace
spelling todo:paper_09534075_v26_n24_p4871_Bochicchio2023-10-03T15:50:52Z On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems Bochicchio, R.C. Reale, H.F. 2D layer Atomic adsorptions Chemical bondings Chemisorption bond Crystalline systems Electronic distribution Hexagonal boron nitride Higher-dimensional Population analysis Semi-empirical State functions Adsorption Binding energy Chemical bonds Chemisorption Crystalline materials Cubic boron nitride D region Graphite Population distribution Two dimensional Population statistics In a previous publication, the so-called statistical population analysis (spa) has been developed and applied to id periodic systems (polymers). The goal of the present work is to implement the formalism extended to higher dimensional cases and to perform its application to 2D layers (graphite and hexagonal boron nitride), 3D crystals (diamond and cubic boron nitride) and two cases of atomic adsorption on surface (carbon+graphite; oxygen+graphite), in the framework of the semiempirical mndo-co-lcao state function approach, Rather than attempting to improve the band structures our goal is to give complete detail of the electronic distribution in atoms and bonds by means of population analysis algorithms for the above-mentioned systems, spa results permit the showing of striking and novel effects on chemical bonding arising from the cooperative contribution of the whole crystalline environment. Different kinds of effective chemisorption bonds are detected for the absorption cases on a surface which is characterized by binding energies of opposite signs. The partitioning scheme of spa shows that the proposed population analysis is a suitable tool for describing the electronic distribution of isolated and interacting crystalline systems even encouraging its application to the study of more complex situations in which catalysis phenomena are present. © 1993 IOP Publishing Ltd. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Reale, H.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09534075_v26_n24_p4871_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 2D layer
Atomic adsorptions
Chemical bondings
Chemisorption bond
Crystalline systems
Electronic distribution
Hexagonal boron nitride
Higher-dimensional
Population analysis
Semi-empirical
State functions
Adsorption
Binding energy
Chemical bonds
Chemisorption
Crystalline materials
Cubic boron nitride
D region
Graphite
Population distribution
Two dimensional
Population statistics
spellingShingle 2D layer
Atomic adsorptions
Chemical bondings
Chemisorption bond
Crystalline systems
Electronic distribution
Hexagonal boron nitride
Higher-dimensional
Population analysis
Semi-empirical
State functions
Adsorption
Binding energy
Chemical bonds
Chemisorption
Crystalline materials
Cubic boron nitride
D region
Graphite
Population distribution
Two dimensional
Population statistics
Bochicchio, R.C.
Reale, H.F.
On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
topic_facet 2D layer
Atomic adsorptions
Chemical bondings
Chemisorption bond
Crystalline systems
Electronic distribution
Hexagonal boron nitride
Higher-dimensional
Population analysis
Semi-empirical
State functions
Adsorption
Binding energy
Chemical bonds
Chemisorption
Crystalline materials
Cubic boron nitride
D region
Graphite
Population distribution
Two dimensional
Population statistics
description In a previous publication, the so-called statistical population analysis (spa) has been developed and applied to id periodic systems (polymers). The goal of the present work is to implement the formalism extended to higher dimensional cases and to perform its application to 2D layers (graphite and hexagonal boron nitride), 3D crystals (diamond and cubic boron nitride) and two cases of atomic adsorption on surface (carbon+graphite; oxygen+graphite), in the framework of the semiempirical mndo-co-lcao state function approach, Rather than attempting to improve the band structures our goal is to give complete detail of the electronic distribution in atoms and bonds by means of population analysis algorithms for the above-mentioned systems, spa results permit the showing of striking and novel effects on chemical bonding arising from the cooperative contribution of the whole crystalline environment. Different kinds of effective chemisorption bonds are detected for the absorption cases on a surface which is characterized by binding energies of opposite signs. The partitioning scheme of spa shows that the proposed population analysis is a suitable tool for describing the electronic distribution of isolated and interacting crystalline systems even encouraging its application to the study of more complex situations in which catalysis phenomena are present. © 1993 IOP Publishing Ltd.
format JOUR
author Bochicchio, R.C.
Reale, H.F.
author_facet Bochicchio, R.C.
Reale, H.F.
author_sort Bochicchio, R.C.
title On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
title_short On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
title_full On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
title_fullStr On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
title_full_unstemmed On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems
title_sort on the nature of crystalline bonding: extension of statistical population analysis to two- and three-dimensional crystalline systems
url http://hdl.handle.net/20.500.12110/paper_09534075_v26_n24_p4871_Bochicchio
work_keys_str_mv AT bochicchiorc onthenatureofcrystallinebondingextensionofstatisticalpopulationanalysistotwoandthreedimensionalcrystallinesystems
AT realehf onthenatureofcrystallinebondingextensionofstatisticalpopulationanalysistotwoandthreedimensionalcrystallinesystems
_version_ 1807323894836625408

Ejemplares similares