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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Titanium-Doped Nickel Clusters TiNin (n ) 1-12): Geometry, Electronic, Magnetic, and Hydrogen Adsorption Properties
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Titanium-Doped Nickel Clusters TiNin (n ) 1-12): Geometry, Electronic, Magnetic, and Hydrogen Adsorption Properties

机译：掺杂钛的镍团簇TiNin（n）1-12）：几何，电子，磁性和氢吸附特性

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摘要

Using the first principles method, we study the growth behavior and electronic and magnetic properties of TiNin (n ) 1-12) clusters to clarify the effect of Ti modulation on the nickel nanostructures. Furthermore, chemisorption of H2 was studied to understand the chemical reactivity of H2 on the small Ni- and Ti-doped Ni clusters. The calculations are performed using the plane wave pseudopotential approach under the density functional theory and generalized gradient approximation for the exchange and correlation functional. The optimized geometries of TiNin-1 clusters indicate that the substitution of Ti brings a substantial structural reconstruction from 3D structure to a layer structure in which Ti atom is found to coordinate with Ni atoms to a maximum extent. This is accompanied by a significant enhancement in binding energies and reduction in chemical reactivity. Furthermore, the magnetic moments of the small Ti-doped Ni clusters are quenched because of the antiferromagnetic alignment of the Ti electrons. The lowest-energy structure of H2 chemisorbed on Ni clusters shows that hydrogen prefers to adsorb on the edge site with two hydrogen atoms on these clusters in neighboring sites as the preferred arrangement. The incorporation of Ti atom improves the chemisorption energy of Ni clusters. Bader charge analysis indicates that with the formation of metal hydride, the H atoms withdraw charges from the metal centers, making them lose an electron, and carry a positive charge over them. Furthermore, Ti doping is found to enhance the chemical reactivity of Ni clusters.
机译：使用第一种原理方法，我们研究了TiNin（n）1-12）团簇的生长行为以及电子和磁性，以阐明Ti调制对镍纳米结构的影响。此外，研究了H2的化学吸附，以了解H2在小的Ni和Ti掺杂的Ni团簇上的化学反应性。在密度泛函理论下，使用平面波伪势方法进行计算，并对交换和相关泛函使用广义梯度近似。 TiNin-1团簇的最佳几何形状表明，Ti的取代带来了从3D结构到层结构的实质性结构重建，在该层结构中，发现Ti原子最大程度地与Ni原子配位。这伴随着结合能的显着提高和化学反应性的降低。此外，由于Ti电子的反铁磁取向，小的Ti掺杂的Ni簇的磁矩被猝灭。化学吸附在Ni团簇上的H2的最低能级结构表明，氢更倾向于吸附在边缘位点上，而这些簇团在相邻位点上的两个氢原子是优选的排列方式。 Ti原子的结合改善了Ni团簇的化学吸附能。较差的电荷分析表明，随着金属氢化物的形成，H原子从金属中心撤出电荷，使它们失去电子，并在其上携带正电荷。此外，发现Ti掺杂增强了Ni团簇的化学反应性。

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