%0 Journal Article %1 WOS:000284627900003 %A Moreira, E %A Lemos, V %A Galvao, D S %A Azevedo, D L %C 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND %D 2010 %I TAYLOR & FRANCIS LTD %J MOLECULAR SIMULATION %K DFTB} dynamics; encapsulation; molecular nanotube; {-carotene; %N 13 %P 1031-1034 %R 10.1080/08927022.2010.501519 %T beta-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study %V 36 %X Recently, the encapsulation of -carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the -carotene absorption bands experimentally observed.

@article{WOS:000284627900003, abstract = {Recently, the encapsulation of -carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the -carotene absorption bands experimentally observed.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND}, author = {Moreira, E and Lemos, V and Galvao, D S and Azevedo, D L}, biburl = {https://www.bibsonomy.org/bibtex/2068a4772afb7db6d1b3763e01453fcc7/ppgfis_ufc_br}, doi = {10.1080/08927022.2010.501519}, interhash = {f742f44e3d4c76c2c1332cb9a94d58f5}, intrahash = {068a4772afb7db6d1b3763e01453fcc7}, issn = {0892-7022}, journal = {MOLECULAR SIMULATION}, keywords = {DFTB} dynamics; encapsulation; molecular nanotube; {-carotene;}, number = 13, pages = {1031-1034}, publisher = {TAYLOR & FRANCIS LTD}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {beta-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study}, tppubtype = {article}, volume = 36, year = 2010 }