Structures and adsorption energetics for chemisorbed fluorine atoms on Si(100)-2 x 1.
Structures and adsorption energetics for chemisorbed fluorine atoms on Si(100)-2 x 1.
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Si(100)-2 x 1 上化学吸附氟原子的结构和吸附能学。
DOI：
10.1103/physrevb.45.9065
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发表时间：
1992
期刊：
影响因子：
--
通讯作者：
Carter
中科院分区：
文献类型：
--
作者：
Wu;Carter
我们报道了与Si（100）-2 1表面初始电子结构相关的第一性原理电子结构计算。用镶嵌的有限硅团簇模拟了扩展的Si（100）-2 1表面。两种理论方法，包括几何映射过程和评价的横向相互作用通过双集群模型，提出。吸附高达2.0单层的氟被认为是。吸附热，活化势垒，优选的结合位点，平衡几何形状，电荷转移，和振动频率的预测为这个覆盖范围
We report first-principles electronic-structure calculations related to the initial fluorination of the Si(100)-2×1 surface. Embedded finite silicon clusters are used to model an extended Si(100)-2×1 surface. Two theoretical approaches, including a geometry-mapping procedure and an evaluation of lateral interactions via a dicluster model, are presented. Adsorption of up to 2.0 monolayers of fluorine is considered. Heats of adsorption, activation barriers, preferred binding sites, equilibrium geometries, charge transfer, and vibrational frequencies are predicted for this coverage range