Electronic <i>g</i>-Tensor Calculations for Dangling Bonds in Nanodiamonds
نویسندگان
چکیده
The electronic g-tensor calculations are performed for dangling bonds (DBs) introduced into nanodiamonds (NDs) with four different functional groups on their surfaces. For hydrogenated and fluorinated NDs, it is found that g-shifts of the latter vary in a much wider range, same also true total energy differences between highest lowest DBs. In addition, shown shape NDs significantly impacts energetics DBs, whereas influence size less pronounced, as presence one DB vicinity other, resulting no substantial change magnetic behavior. hydroxylated aminated demonstrated variation range larger former, opposite seen regarding differences. On whole, some positions DBs can be energetically very costly these NDs; besides, irregular, is, formed by OH- NH2-bonded C atoms, contrasting which irregular most unfavorable.
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ژورنال
عنوان ژورنال: Journal of Physical Chemistry A
سال: 2021
ISSN: ['1089-5639', '1520-5215']
DOI: https://doi.org/10.1021/acs.jpca.1c06253