Abstract—

The theoretical models of IrSi nanoparticles are constructed and the electronic structure of IrSi nanoparticles is characterized via a semi-empirical expanded Hüсkel molecular orbital method (EHM). The orbital energies, ionization potential, full electronic energy, Young modulus, and hardness of IrSi nanoparticles are calculated based on the theoretical approaches. Forming electrophilic semiconducting soft materials, IrSi nanoparticles are promising for applications in the military area for the design of various photoreceivers.

中文翻译：

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电子结构的数学模拟及IrSi纳米粒子的合成与应用

摘要—

构建了IrSi纳米粒子的理论模型，并通过半经验扩展的Hüсkel分子轨道方法（EHM）表征了IrSi纳米粒子的电子结构。基于理论方法计算了IrSi纳米粒子的轨道能量，电离势，全电子能，杨氏模量和硬度。IrSi纳米粒子形成了亲电的半导体软材料，有望在军事领域用于各种光接收器的设计。