Trapping of electrons near chemisorbed hydrogen on graphene

J. A. Verges; P. L. de Andres

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Trapping of electrons near chemisorbed hydrogen on graphene

机译：石墨烯上化学吸附氢附近的电子陷阱

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Chemical adsorption of atomic hydrogen on a negatively charged single-layer graphene sheet has been analyzed with ab initio density-functional theory calculations. We have simulated both finite clusters and infinite periodic systems to investigate the effect of different ingredients of the theory, e.g., exchange and correlation potentials, basis sets, etc. Hydrogen's electron affinity dominates the energetic balance in the charged systems and the extra electron is predominantly attracted to a region nearby the chemisorbed atom. The main consequences are: (ⅰ) the cancellation of the unpaired spin resulting in a singlet ground state and (ⅱ) a stronger interaction between hydrogen and the graphene sheet.

机译：通过从头算密度函数理论计算，对带负电的单层石墨烯片上原子氢的化学吸附进行了分析。我们已经模拟了有限的簇和无限的周期系统，以研究该理论的不同组成部分的影响，例如交换和相关势，基集等。氢的电子亲和力主导着带电系统中的能量平衡，而多余的电子则占主导地位吸引到化学吸附原子附近的区域。主要结果是：（ⅰ）取消了未配对的自旋，从而导致单线态基态；（ⅱ）氢与石墨烯片之间的相互作用更强。

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来源
《Physical review》 |2010年第7期|p.075423.1-075423.6|共6页
作者
J. A. Verges; P. L. de Andres;
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作者单位

Institute de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid, Spain;

Institute de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid, Spain;

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impurity and defect levels; energy states of adsorbed species; ab initio calculations of adsorbate structure and reactions; surface and interface chemistry; heterogeneous catalysis at surfaces; surface magnetism;

机译：杂质和缺陷水平;吸附物质的能量状态;从头计算吸附物的结构和反应;表面和界面化学表面的非均相催化;表面磁;

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机译：由掺杂石墨烯表面上的化学吸附氢引起的屈曲导致H-2解离屏障的变化
3. Changes to the dissociation barrier of H 2 due to buckling induced by a chemisorbed hydrogen on a doped graphene surface [J] . A. Hernández-Hernández, E. Vallejo, F. Martínez-Farías, Journal of molecular modeling . 2018,第9期

机译：由于在掺杂的石墨烯表面上由化学吸附氢引起的屈曲引起的H <下标> 2 的变化变化
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5. Modification of graphene properties: Electron induced reversible hydrogenation, oxidative etching and layer-by-layer thinning [D] . Jones, Jason David 2012

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7. Trapping of electrons near chemisorbed hydrogen on graphene [O] . Verges, J. A., de Andres, P. L. 2010

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8. Trapped electrons in solid hydrogen [R] . Collins, G. W., Magnotta, F., Mapoles, E. R., 1993

机译：在固体氢气中捕获电子

Trapping of electrons near chemisorbed hydrogen on graphene

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