期刊
JOURNAL OF MOLECULAR MODELING
卷 19, 期 11, 页码 4991-4996出版社
SPRINGER
DOI: 10.1007/s00894-013-1999-1
关键词
Boron nitride nanotubes; DFT theory; Levothyroxine; Solvatation; Work function
类别
资金
- VIEP-BUAP [CHAE-ING13-G]
- Cuerpo Academico Ingenieria en Materiales [BUAP-CA-177]
- Cuerpo Academico Fisica Computacional de la Materia Condensada [BUAP-CA-191]
- Vicerrectoria de Investigacion y Estudios de Posgrado-Benemerita Universidad Autonoma de Puebla (VIEP-BUAP) [31/EXC/06-G]
The density functional theory has been applied to investigate the structural and electronic properties of single-wall boron nitride nanotubes (SW-BNNT) of (5,5) chirality, with surface and ends functionalized by the drug levothyroxine (C15H11NI4O4). The exchange-correlation energies have been modeled according to the Hamprecht-Cohen-Tozer-Handy functional within the generalized gradient approximation (HCTH-GGA) and a base function with double polarization has been used. The (5,5) BNNT-Levothyroxine structural optimization has been done considering the minimum energy criterion in nine possible atomic structures. Simulation results indicate that the preferential adsorption site (chemical adsorption) of the levothyroxine fragment is at the nanotube ends. The BNNT-Levothyroxine system polarity increases which indicates the possible dispersion and solubility both non-solvated and solvated in water. The BNNT-Levothyroxine solvated in water modifies its chemical reactivity which may allow the drug delivery within the biological systems. On the other hand, the decrease in the work function is important for the optoelectronic device design, which also makes these materials suitable to improve the field emission properties.
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