ELNES for boron, carbon, and nitrogen K-edges with different chemical environments in layered materials studied by density functional theory
ELNES for boron, carbon, and nitrogen K-edges with different chemical environments in layered materials studied by density functional theory
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通过密度泛函理论研究层状材料中不同化学环境的硼、碳和氮 K 边的 ELNES
DOI：
10.1016/j.ultramic.2011.10.011
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发表时间：
2012-01-01
期刊：
影响因子：
2.2
通讯作者：
Yuan, Jun
中科院分区：
文献类型：
--
作者：
Lu, Jingying;Gao, Shang-Peng;Yuan, Jun
使用包括芯孔效应在内的赝势平面波方法计算了石墨烯、掺杂石墨烯、六方BN单层和六方BC2N层的电子能量损失近边缘精细结构（ELNES）。确定了可用于区分不同化学环境的光谱特征。光谱特征与原子种类和排列密切相关。讨论了化学环境和精细结构之间的联系。 (C) 2011 Elsevier B.V. 保留所有权利。
Electron energy-loss near-edge fine structures (ELNES) were calculated for graphene, doped graphene, a hexagonal BN monolayer, and a hexagonal BC2N layer using an ab faith) pseudopotential plane wave method including the core-hole effect. Spectral features that can be used to distinguish different chemical environments are identified. The spectral features are closely related to the atomic species and arrangement. The connection between chemical environments and fine structures is discussed. (C) 2011 Elsevier B.V. All rights reserved.