Journal
NEW JOURNAL OF CHEMISTRY
Volume 41, Issue 16, Pages 8045-8052Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7nj01133d
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Funding
- project VIEP-BUAP [CHAE-ING17-G]
- project Cuerpo Academico Ingenieria en Materiales [BUAP-CA-177]
- DGAPA-UNAM [PAPIIT IN-212315]
- Facultad de Quimica, under the PAIP-FQ program
- National Laboratory Supercomputing Southeast housed in the BUAP
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Functionalization of a boron nitride fullerene (BNF-), having homo-nuclear nitrogen bonds, with a magnetic octahedral boron cluster (B-6(-)) is addressed in this work by means of density functional theory. Adsorption of the antibiotic dapsone molecule on the magnetic [BNF:B-6](-) nanocomposite is also studied. There is a geometric transition of the B-6(-) cluster, from the octahedral to pyramidal pentagonal form, when it is adsorbed on the BN fullerene. The adsorption energy (-8.52 eV) reveals a strong interaction between them. The [BNF:B-6]- nanocomposite exhibits electronic behavior like a conductor, intrinsic magnetism (1.0 mu(B)), high polarity, and low chemical reactivity, suggesting that this functionalized fullerene is a good candidate for use as a nano-vehicle for drug delivery. Further, these quantum descriptors remain invariant when such magnetic systems ([BN](-) fullerene and [BNF:B-6](-) nanocomposite) interact with a dapsone molecule. Additionally, low chemisorption (E-ad = -0.71 and -0.75 eV, respectively) is achieved; therefore, they have practically the same technological applications as the pristine cases.
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