TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕES
ELECTRONIC TRANSITIONS IN α-FE2O3: THEORETICAL MODELS AND LIMITATIONS. Addressing electronic transitions of hematite (α-Fe2O3) is still considered a topic in active debate, even though it is one of the most widely used compounds from ancient times to the present and also one of the most extensively...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2023-08-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422023000700731&lng=pt&tlng=pt |
| _version_ | 1797733725900898304 |
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| author | Isabela F. S. Santos Dalva L. A. de Faria |
| author_facet | Isabela F. S. Santos Dalva L. A. de Faria |
| author_sort | Isabela F. S. Santos |
| collection | DOAJ |
| description | ELECTRONIC TRANSITIONS IN α-FE2O3: THEORETICAL MODELS AND LIMITATIONS. Addressing electronic transitions of hematite (α-Fe2O3) is still considered a topic in active debate, even though it is one of the most widely used compounds from ancient times to the present and also one of the most extensively investigated iron oxides. In this review, a general analysis of the approaches and theoretical models which had been used to explain the electronic absorption spectrum of α-Fe2O3, from the frst proposal presented by Tandon and Gupta (1970) to the more recent results obtained by quantum mechanical calculations, is presented. The analysis of the already published studies is made pointing out the main factors that must be considered to allow a more reliable understanding of the UV-Vis-NIR spectra of α-Fe2O3. Furthermore, controversies in the calculated results are discussed, analysing the suitability of each of the approaches used. Reasons for differences observed in the experimental data reported in the literature are also discussed. |
| first_indexed | 2024-03-12T12:32:21Z |
| format | Article |
| id | doaj.art-e734ef8cd2394ae2a4cb9f9002e4507e |
| institution | Directory Open Access Journal |
| issn | 1678-7064 |
| language | English |
| last_indexed | 2024-03-12T12:32:21Z |
| publishDate | 2023-08-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-e734ef8cd2394ae2a4cb9f9002e4507e2023-08-29T07:46:05ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642023-08-0146773174210.21577/0100-4042.20230036TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕESIsabela F. S. Santoshttps://orcid.org/0000-0002-0089-0811Dalva L. A. de FariaELECTRONIC TRANSITIONS IN α-FE2O3: THEORETICAL MODELS AND LIMITATIONS. Addressing electronic transitions of hematite (α-Fe2O3) is still considered a topic in active debate, even though it is one of the most widely used compounds from ancient times to the present and also one of the most extensively investigated iron oxides. In this review, a general analysis of the approaches and theoretical models which had been used to explain the electronic absorption spectrum of α-Fe2O3, from the frst proposal presented by Tandon and Gupta (1970) to the more recent results obtained by quantum mechanical calculations, is presented. The analysis of the already published studies is made pointing out the main factors that must be considered to allow a more reliable understanding of the UV-Vis-NIR spectra of α-Fe2O3. Furthermore, controversies in the calculated results are discussed, analysing the suitability of each of the approaches used. Reasons for differences observed in the experimental data reported in the literature are also discussed.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422023000700731&lng=pt&tlng=pthematiteelectronic absorption spectrumband assignment |
| spellingShingle | Isabela F. S. Santos Dalva L. A. de Faria TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕES Química Nova hematite electronic absorption spectrum band assignment |
| title | TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕES |
| title_full | TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕES |
| title_fullStr | TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕES |
| title_full_unstemmed | TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕES |
| title_short | TRANSIÇÕES ELETRÔNICAS EM α-Fe2O3: MODELOS TEÓRICOS E LIMITAÇÕES |
| title_sort | transicoes eletronicas em α fe2o3 modelos teoricos e limitacoes |
| topic | hematite electronic absorption spectrum band assignment |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422023000700731&lng=pt&tlng=pt |
| work_keys_str_mv | AT isabelafssantos transicoeseletronicasemafe2o3modelosteoricoselimitacoes AT dalvaladefaria transicoeseletronicasemafe2o3modelosteoricoselimitacoes |