%0 Journal Article %1 WOS:000292727900001 %A Azevedo, David L %A Sato, Fernando %A de Sousa Filho, Antonio Gomes %A Galvao, Douglas S %C 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND %D 2011 %I TAYLOR & FRANCIS LTD %J MOLECULAR SIMULATION %K Waals; density der dynamics; encapsulation; functional molecular theory} {van %N 9 %P 746-751 %R 10.1080/08927022.2010.537093 %T van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study %V 37 %X In this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.

@article{WOS:000292727900001, abstract = {In this work, we carried out geometry optimisations and classical molecular dynamics for the problem of cobaltocene (CC) encapsulation into different carbon nanotubes (CNTs) ((7,7), (8,8), (13,0) and (14,0) tubes were used). CCs are molecules composed of two aromatic pentagonal rings (C5H5) sandwiching one cobalt atom. From our simulation results, we observed that CC was encapsulated into CNTs (8,8), (13,0) and (14,0). However, for CNT (7,7), the encapsulation could not occur, in disaggrement with some previous works in the literature. Our results show that the encapsulation process is mainly governed by van der Waals potential barriers.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND}, author = {Azevedo, David L and Sato, Fernando and de Sousa Filho, Antonio Gomes and Galvao, Douglas S}, biburl = {https://www.bibsonomy.org/bibtex/25702c6d3174c37bad1b2b42704d91dd6/ppgfis_ufc_br}, doi = {10.1080/08927022.2010.537093}, interhash = {37ba56c9567cbb30caf08335f4beda23}, intrahash = {5702c6d3174c37bad1b2b42704d91dd6}, issn = {0892-7022}, journal = {MOLECULAR SIMULATION}, keywords = {Waals; density der dynamics; encapsulation; functional molecular theory} {van}, number = 9, pages = {746-751}, publisher = {TAYLOR & FRANCIS LTD}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study}, tppubtype = {article}, volume = 37, year = 2011 }