期刊
JOURNAL OF MOLECULAR MODELING
卷 25, 期 1, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-018-3902-6
关键词
Fullerene-like boron nitride; Stability; Magnetism; DFT theory
类别
资金
- VIEP-BUAP [CHAE-ING18-G]
- Cuerpo Academico Ingenieria en Materiales [BUAP-CA-177]
- National Laboratory Supercomputing Southeast housed in the BUAP
- Red Internacional para el estudio de sistemas hibridos grafeno-fullereno [Conricyt-RED170303]
Computations based on density functional theory (DFT) were performed to get insights into the structural stability, electronic, and magnetic properties of fullerene-like boron nitride cages (f-like BNCs) for different BxNy chemical stoichiometry (x+y=28). The results reveal at least metastable nanostructures for anionic charge (Q=-1) and doublet state (M=2); furthermore, a magnetic moment of 1.0 bohr magneton is associated with them. These systems, in general, have high chemical stability due to their large values of cohesion energy, and the structural stability was corroborated by means of vibrational calculations. According to quantum descriptors, they exhibit high polarity (except to B27N and B-28 systems), low average chemical reactivity and average work function, and electronic behavior like semiconductors. Therefore, the properties of these systems are improved compared to the B-28 system, and thus the nonstoichiometry fullerenes can be used for more applications than the pristine one.
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