%0 Journal Article %1 WOS:000293883900015 %A Candido-Junior, J R %A Sales, F A M %A Costa, S N %A de Lima-Neto, P %A Azevedo, D L %A Caetano, E W S %A Albuquerque, E L %A Freire, V N %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2011 %I ELSEVIER SCIENCE BV %J CHEMICAL PHYSICS LETTERS %K imported %N 4-6 %P 208-210 %R 10.1016/j.cplett.2011.07.028 %T Monoclinic and orthorhombic cysteine crystals are small gap insulators %V 512 %X The electronic band structure of both the monoclinic and orthorhombic cysteine polymorphs is investigated using density functional theory (DFT) calculations in the generalized gradient approximation (GGA). Besides, orthorhombic cysteine crystals were grown, and their optical absorption was measured, being estimated an energy gap of E-g(exp) = 4.68 eV for recrystallized cysteine powder. The existence of a small secondary optical absorption structure for the recrystallized sample around 4.4 eV suggests the existence of defect levels inside the band gap. The calculated valence and conduction bands are very flat for both cysteine polymorphs, suggesting that they are insulators. (C) 2011 Elsevier B.V. All rights reserved.

@article{WOS:000293883900015, abstract = {The electronic band structure of both the monoclinic and orthorhombic cysteine polymorphs is investigated using density functional theory (DFT) calculations in the generalized gradient approximation (GGA). Besides, orthorhombic cysteine crystals were grown, and their optical absorption was measured, being estimated an energy gap of E-g(exp) = 4.68 eV for recrystallized cysteine powder. The existence of a small secondary optical absorption structure for the recrystallized sample around 4.4 eV suggests the existence of defect levels inside the band gap. The calculated valence and conduction bands are very flat for both cysteine polymorphs, suggesting that they are insulators. (C) 2011 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {Candido-Junior, J R and Sales, F A M and Costa, S N and de Lima-Neto, P and Azevedo, D L and Caetano, E W S and Albuquerque, E L and Freire, V N}, biburl = {https://www.bibsonomy.org/bibtex/2ab6583c0e97ec70a3ff322afdcaf486d/ppgfis_ufc_br}, doi = {10.1016/j.cplett.2011.07.028}, interhash = {bc111ae107e665a5a8fbb041235d792a}, intrahash = {ab6583c0e97ec70a3ff322afdcaf486d}, issn = {0009-2614}, journal = {CHEMICAL PHYSICS LETTERS}, keywords = {imported}, number = {4-6}, pages = {208-210}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Monoclinic and orthorhombic cysteine crystals are small gap insulators}, tppubtype = {article}, volume = 512, year = 2011 }