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摘要: 利用第一性原理方法计算了空位和Si(硅)替位掺杂对In(铟)原子在石墨烯上吸附的影响。结果表明:在低覆盖度下,空位比Si替位掺杂更能增强In在石墨烯上的吸附,主要原因在于空位引入更多的悬挂键,加强了In和石墨烯之间相互作用。而对于较高覆盖度,Si替位掺杂却比空位对In吸附在石墨烯上的影响更强。无论是较高覆盖度还是低覆盖度,空位和Si替位掺杂均增强了In在石墨烯上的吸附。Abstract: First-principles calculations were carried out to study the effect of vacancies and Si-dopant on indium (In) adsorption on graphene. It is demonstrated that a vacancy or a Si-dopant strengthens In adsorption on graphene. The effect of the vacancy is greater at low In coverage than that of Si impurity, owing to the fact that the vacancy provides more dangling bonds for In adsorption, which strengthens the interaction between the In atom and graphene. However, the Si impurity affects In adsorption on graphene stronger than that the vacancy does at high In coverage (i.e. 1/6).
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Key words:
- First-principles /
- Adsorption /
- Vacancy /
- Dopant /
- Indium /
- Silicon /
- Graphene
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