Ribeiro Caio Caetano, de Jesus Gomes Varela Jaldyr, Guerini Silvete
Programa de Pós-Graduação em Química, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil.
Departamento de Física, Universidade Federal do Maranhão, 65080-805, São Luís, MA, Brazil.
J Mol Model. 2018 Jul 4;24(8):192. doi: 10.1007/s00894-018-3714-8.
The structural and electronic properties of FeCl and CrO interacting with (10,0) GaNNT were obtained using first principles calculations based on the density functional theory. The results show that for the CrO interacting with the GaNNT, the structure was locally deformed. However, in case of FeCl adsorbed with the GaNNT, the structure remained practically the same with the negligible deformation observed on tube surface. The projected density of states for the pristine GaNNT was modified with adsorption of FeCl molecule by the appearance of three strongly localized states in gap region. In case of GaNNT plus CrO molecule, one strongly localized level appeared in energy gap region with high contributions of molecule atoms. The analysis of the binding energy shows that the CrO interacting with the GaNNT is more favorable and the process occurs through chemisorption regime in both systems. Graphical Abstract Projected density of states of pristine GaNNT and FeCl interacting with GaNNT.
