A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES

The aim of this work is to find a method suitable at least for obtaining the isolated molecule band structure approximated by a Gaussian broadening of the discrete eigenvalues, to apply it for a first scan of bigger and more complex structures. We compared the results of several semiempirical and ab...

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Autores principales:	Gómez-Jeria,Juan S., Gonzalez-Tejeda,Nelson, Soto-Morales,Francisco
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2003
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000300017
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spelling	oai:scielo:S0717-970720030003000172004-01-30A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENESGómez-Jeria,Juan S.Gonzalez-Tejeda,NelsonSoto-Morales,FranciscoThe aim of this work is to find a method suitable at least for obtaining the isolated molecule band structure approximated by a Gaussian broadening of the discrete eigenvalues, to apply it for a first scan of bigger and more complex structures. We compared the results of several semiempirical and ab initio quantum-chemical methods to calculate the band structure of isolated C60 and C70 fullerenes. Theoretical results were compared with experimental photoemission and inverse photoemission spectra. The results show that Extended Hückel Theory is the best method of all analyzed here. It compares well with experimental results related to valence and conduction bands for fullerene but underestimates the valence-conduction band gap by about 50%. Therefore, it is suitable for a first screening of fullerene-like molecules. Finally, EHT is employed to predict the electronic structure of several hypothetical molecules (P60O60, N70, C30N30 and N60 )info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.3 20032003-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000300017en10.4067/S0717-97072003000300017
institution	Scielo Chile
collection	Scielo Chile
language	English
description	The aim of this work is to find a method suitable at least for obtaining the isolated molecule band structure approximated by a Gaussian broadening of the discrete eigenvalues, to apply it for a first scan of bigger and more complex structures. We compared the results of several semiempirical and ab initio quantum-chemical methods to calculate the band structure of isolated C60 and C70 fullerenes. Theoretical results were compared with experimental photoemission and inverse photoemission spectra. The results show that Extended Hückel Theory is the best method of all analyzed here. It compares well with experimental results related to valence and conduction bands for fullerene but underestimates the valence-conduction band gap by about 50%. Therefore, it is suitable for a first screening of fullerene-like molecules. Finally, EHT is employed to predict the electronic structure of several hypothetical molecules (P60O60, N70, C30N30 and N60 )
author	Gómez-Jeria,Juan S. Gonzalez-Tejeda,Nelson Soto-Morales,Francisco
spellingShingle	Gómez-Jeria,Juan S. Gonzalez-Tejeda,Nelson Soto-Morales,Francisco A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES
author_facet	Gómez-Jeria,Juan S. Gonzalez-Tejeda,Nelson Soto-Morales,Francisco
author_sort	Gómez-Jeria,Juan S.
title	A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES
title_short	A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES
title_full	A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES
title_fullStr	A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES
title_full_unstemmed	A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES
title_sort	comparison of semiempirical and ab initio methods for calculating the electronic structure of c60 and c70 fullerenes
publisher	Sociedad Chilena de Química
publishDate	2003
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000300017
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A COMPARISON OF SEMIEMPIRICAL AND AB INITIO METHODS FOR CALCULATING THE ELECTRONIC STRUCTURE OF C60 AND C70 FULLERENES

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