Theoretical study on the structural, electronic, and optical properties of BnCn (n = 1–13) clusters
We applied density functional theory (DFT) calculations to investigate the low-energy geometries and electronic characteristics of stoichiometric B _n C _n ( n = 1–13) clusters. We performed harmonic vibration frequency analysis to ensure that the ground-state isomers are the real local minima. B _...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/ab61a4 |