Electronic g-Tensor Calculations for Dangling Bonds in Nanodiamonds,The Journal of Physical Chemistry A

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Electronic g-Tensor Calculations for Dangling Bonds in Nanodiamonds
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-09-10 , DOI: 10.1021/acs.jpca.1c06253
Šaru Nas Masys ₁ , Valdas Jonauskas ₁ , Zilvinas Rinkevicius _{2,

3}

Affiliation

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, and the same is also true for the total energy differences between the highest and the lowest energy DBs. In addition, it is shown that the shape of NDs significantly impacts the energetics and g-shifts of DBs, whereas the influence of the size is much less pronounced, as is the influence of the presence of one DB in the vicinity of the other, resulting in no substantial change on their magnetic behavior. For hydroxylated and aminated NDs, it is demonstrated that the variation range of g-shifts is larger for the former, whereas the opposite is seen regarding the total energy differences. On the whole, some of the positions of DBs can be energetically very costly in these NDs; besides, the lowest energy DBs are irregular, that is, formed by OH- and NH₂-bonded C atoms, contrasting with hydrogenated and fluorinated NDs, for which irregular DBs are the most energetically unfavorable.

中文翻译：

纳米金刚石中悬挂键的电子 g-张量计算

对引入纳米金刚石 (ND) 中的悬空键 (DB) 进行电子g-张量计算，在其表面上具有四种不同的官能团。对于氢化和氟化 ND，发现后者的g位移在更宽的范围内变化，最高和最低能量 DB 之间的总能量差异也是如此。此外，研究表明，ND 的形状显着影响DB的能量和g位移，而尺寸的影响则不那么明显，一个 DB 存在于另一个 DB 附近的影响也是如此，导致它们的磁性行为没有实质性变化。对于羟基化和胺化的 ND，证明了前者的g -shifts 更大，而总能量差异则相反。总体而言，在这些 ND 中，DB 的某些位置在能量上可能非常昂贵；此外，最低能量的 DBs 是不规则的，即由 OH-和 NH _{2 -}键合的 C 原子形成，与氢化和氟化的 NDs 形成对比，不规则 DBs 在能量上是最不利的。

更新日期：2021-09-23

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