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Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

机译：密度功能性紧密调查氢氧化镍纳米管的结构，稳定性和材料性能

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Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates for applications in catalysis, energy storage, and microelectronics. The stabilities and other properties of this class of inorganic nanotubes have not yet been investigated in detail. The present study uses self-consistent-charge density-functional tight-binding calculations to examine the stabilities, mechanical properties, and electronic properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The tight-binding model was parametrized for this system based on the results of first-principles calculations. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature, which is consistent with experimental investigations. The nanotubes possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. The electronic properties of the nanotubes were also found to be size-dependent and small nickel oxyhydroxide nanotubes are predicted to be semiconductors. Despite this size-dependence, both the mechanical and electronic properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide. Due to the broad applications of nickel hydroxide, the nanotubes investigated here are also expected to be used in catalysis, electronics, and clean energy production.
机译：氢氧化镍是由二维层组成的材料，其可以被卷起，以形成属于一类无机金属氢氧化物纳米管的圆柱形纳米管，这些氢氧化纳米纳米纳米载体是催化剂，能量存储和微电子中的应用。尚未详细研究这类无机纳米管的稳定性和其他性质。本研究采用自成的充电密度功能紧密结合计算，以检查氢氧化镍纳米管的稳定性，力学性能和电子性质以及这些系统与水吸附相关的能量。基于第一原理计算的结果，对该系统进行了紧密绑定模型。通过计算应变能量和进行分子动力学模拟来检查纳米管的稳定性。结果表明，单壁氢氧化镍纳米管在室温下是稳定的，这与实验研究一致。纳米管具有尺寸依赖性机械性能，其幅度与其他无机纳米管的相似。还发现纳米管的电子性质是依赖于尺寸依赖性的，并且预测小镍羟基氧化镍纳米管是半导体。尽管有这种尺寸依赖性，但发现机械和电子性质都几乎独立于纳米管的螺旋结构。计算还表明，当与由其他二维材料如石墨烯形成的纳米管中的吸附时，水分子在与氢氧化镍纳米管的内部结合时具有较高的吸附能量。增加的吸附能量是由于氢氧化镍的亲水性质。由于氢氧化镍的广泛应用，此处研究的纳米管也预期用于催化，电子和清洁能源生产。

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