Theoretical study of the electronic structures of HfB2(0001)-X (X = Li-Ne) surfaces
Theoretical study of the electronic structures of HfB2(0001)-X (X = Li-Ne) surfaces
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DOI：
10.1021/jp0489727
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发表时间：
2004-09-30
影响因子：
3.3
通讯作者：
Otani, S
中科院分区：
文献类型：
--
作者：
Hayami, W;Aizawa, T;Otani, S
使用密度泛函理论 (DFT) 计算了 HfB2(0001)-X（X = Li 到 Ne）表面的电子结构，并获得了吸附位点、吸附能、振荡能和电子密度等特性。实验上，HfB2(0001) 清洁表面由 (1 x 1) Hf 层终止，我们的计算表明，除氖外的所有吸附元素在三重中空位点上具有最高的稳定性。在这些元素中，氧具有最大的吸附能，氮具有最大的振荡能，尽管硼、碳和氧的值与氮几乎相同。电子密度表明除锂和氖外的所有元素都与表面上的铪形成共价键。氮具有最大的电荷，并且发现给定吸附原子的电荷量由吸附原子和Hf原子之间的电负性差异以及吸附原子的化合价决定。
The electronic structures of HfB2(0001)-X (X = Li through Ne) surfaces have been calculated using density functional theory (DFT) and properties such as adsorption sites, adsorption energies, oscillation energies, and electron densities have been obtained. Experimentally, the HfB2(0001) clean surface is terminated by a (1 x 1) Hf layer, and our calculation revealed that all adsorbed elements except neon have the highest stability on the threefold hollow site. Among these elements, oxygen has the largest adsorption energy and nitrogen the largest oscillation energy, although boron, carbon, and oxygen have nearly the same value as nitrogen. The electron density indicates that all of the elements except lithium and neon form covalent bonds with hafnium on the surface. Nitrogen has the largest electric charge, and it was discovered that the quantity of charge for a given adatom is determined by the difference in electronegativity between the adatom and Hf atom and by the valence of the adatom.