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Low-energy structures and electronic properties of small titanium nitride nanoclusters
Nanotechnology ( IF 3.5 ) Pub Date : 2021-10-11 , DOI: 10.1088/1361-6528/ac291b
Purbajyoti Bhagowati 1 , Ujjal Saikia 1 , Munima B Sahariah 1
Affiliation  

Some small nanoclusters of plasmonically superior titanium nitride are generated using ab initio molecular dynamics simulation under the regime of density functional theory. The global minima structures of TiN lack symmetry in the local environment as compared to the bulk counterpart. Electronic properties, namely Bader charge, electron localization function, and density of states, help us to have a deeper understanding of these nanoclusters. In all the calculations, bulk TiN has been taken as a reference to compare the properties. It has been observed that with an increasing number of atoms in the nanoclusters, they tend to show properties similar to bulk TiN, indicating that they might as well be used as plasmonic materials.



中文翻译:

小氮化钛纳米团簇的低能结构和电子特性

在密度泛函理论的制度下,使用从头算分子动力学模拟生成了一些等离子体优越的氮化钛的小纳米团簇。与大块对应物相比,TiN 的全局最小值结构在局部环境中缺乏对称性。电子特性,即贝德电荷、电子局域化函数和态密度,有助于我们对这些纳米团簇有更深入的了解。在所有计算中,块体 TiN 已被用作比较性能的参考。据观察,随着纳米团簇中原子数量的增加,它们往往表现出类似于块状 TiN 的特性,表明它们也可以用作等离子体材料。

更新日期:2021-10-11
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