Ab initio study of thiophene chemisorption on Si(111)-(7×7)

R. H. Miwa; A. J. Weymouth; A. B. McLean; G. P. Srivastava

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Ab initio study of thiophene chemisorption on Si(111)-(7×7)

机译：噻吩在Si（111）-（7×7）上的化学吸附从头算研究

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The adsorption of thiophene on Si(111)-(7 × 7) has been studied using density functional theory within the generalized gradient approximation. For all adsorption geometries that have been experimentally identified, equilibrium binding energies have been calculated using a full 7×7 supercell to a depth of six Si monolayers. Despite the structural heterogeneity of the surface, all adsorption geometries are calculated to have the same binding energy, irrespective of their location within the 7×7 unit cell. A parallel survey of chemisorption sites, performed with scanning tunneling microscopy, demonstrated that thiophene prefers the faulted half of the unit cell over the unfaulted half, and edge over corner sites, in agreement with previous experimental studies. The theoretical and experimental results suggest that the activation energy barriers for chemisorption are site dependent. The physical factors leading to site dependent activation energies are briefly discussed.

机译：在广义梯度近似中，使用密度泛函理论研究了噻吩在Si（111）-（7×7）上的吸附。对于已经通过实验确定的所有吸附几何形状，已经使用完整的7×7超级电池计算了六个Si单层深度的平衡结合能。尽管表面存在结构异质性，但所有吸附几何结构都被计算为具有相同的结合能，无论它们在7×7晶胞中的位置如何。用扫描隧道显微镜对化学吸附位点进行了平行调查，结果表明，与先前的实验研究一致，噻吩比未断裂的一半更喜欢晶胞的有缺陷的一半，而比角点更喜欢边缘。理论和实验结果表明，化学吸附的激活能垒是位置依赖性的。简要讨论了导致位点依赖的活化能的物理因素。

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来源
《Physical review》 |2009年第11期|115317.1-115317.8|共8页
作者
R. H. Miwa; A. J. Weymouth; A. B. McLean; G. P. Srivastava;
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作者单位

Instituto de Fisica, Universidade Federal de Uberlandia, CP 593, 38400-902 Uberlandia, MG, Brazil;

Department of Physics, Engineering Physics and Astronomy, Queen's University, Kingston, Canada K7L 3N6;

Department of Physics, Engineering Physics and Astronomy, Queen's University, Kingston, Canada K7L 3N6;

School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, United Kingdom;

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正文语种 eng
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ab initio calculations of adsorbate structure and reactions; adsorbate structure (binding sites, geometry); scanning tunneling microscopy (including chemistry induced with STM);

机译：从头计算吸附物的结构和反应;吸附物结构（结合位点;几何形状）;扫描隧道显微镜（包括用STM诱导的化学反应）;

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Ab initio study of thiophene chemisorption on Si(111)-(7×7)

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