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Benzene Adsorption on Rh(111): A New Perspective on Intermolecular Interactions and Molecular Ordering
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-05-07 00:00:00 , DOI: 10.1021/acs.jpcc.8b02798 Michael-John Treanor 1 , José A. Garrido Torres 1 , Catherine J. Bromley 1 , Herbert A. Früchtl 1 , Renald Schaub 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-05-07 00:00:00 , DOI: 10.1021/acs.jpcc.8b02798 Michael-John Treanor 1 , José A. Garrido Torres 1 , Catherine J. Bromley 1 , Herbert A. Früchtl 1 , Renald Schaub 1
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The adsorption of benzene on the Rh(111) substrate was investigated through scanning tunneling microscopy imaging and density functional theory calculations. Experiments were carried out at various surface coverages, with the amount of benzene adsorbed determined to influence the molecular adsorption site, the intermolecular interactions, and the interaction between the molecule and the substrate. At a sub-monolayer coverage of the surface, the molecules are disordered and kept apart by a strong interadsorbate repulsion, with a preference for the molecule to adsorb on a threefold hexagonally close-packed hollow site. At high coverage, the preferred adsorption site becomes the twofold symmetric bridge site, whether as part of the two dense ordered structures that form at high coverage ((2√3 × 3)rect or (√19 × √19)R23.4°) or as part of the disordered array of benzene molecules, which are arranged in formations which resemble the “building blocks” of the ordered overlayers. Despite the adsorption energy for benzene within both dense structures being similar, the (√19 × √19)R23.4° overlayer is only observed if the substrate is annealed to 363 K during or after deposition, indicating that the formation of the (√19 × √19)R23.4° ordering is inhibited by an activation barrier at lower temperatures and can only be overcome by increasing the temperature of the Rh(111) support.
中文翻译：
苯在Rh（111）上的吸附：分子间相互作用和分子有序化的新观点
通过扫描隧道显微镜成像和密度泛函理论计算研究了苯在Rh（111）衬底上的吸附。在各种表面覆盖率下进行了实验，确定了影响分子吸附位点，分子间相互作用以及分子与底物之间相互作用的苯吸附量。在表面的亚单层覆盖下，分子被无序的相互吸附力排斥并保持分开，优选分子吸附在三重六边形密堆积的空心位点上。在高覆盖率下，无论是作为高覆盖率（（2√3×3）rect或（√19×√19）R23）形成的两个致密有序结构的一部分，首选的吸附位点都将成为对称的双桥位点。4°）或作为无序排列的苯分子阵列的一部分，这些苯分子排列成类似于有序叠加器“结构单元”的形式。尽管两个致密结构中苯的吸附能量相似，但仅在沉积过程中或沉积后将基材退火至363 K时才能观察到（√19×√19）R23.4°覆盖层，这表明（√ 19×√19）R23.4°的排序在较低的温度下会受到激活势垒的抑制，只能通过提高Rh（111）载体的温度来克服。
更新日期：2018-05-07
中文翻译：
苯在Rh（111）上的吸附：分子间相互作用和分子有序化的新观点
通过扫描隧道显微镜成像和密度泛函理论计算研究了苯在Rh（111）衬底上的吸附。在各种表面覆盖率下进行了实验，确定了影响分子吸附位点，分子间相互作用以及分子与底物之间相互作用的苯吸附量。在表面的亚单层覆盖下，分子被无序的相互吸附力排斥并保持分开，优选分子吸附在三重六边形密堆积的空心位点上。在高覆盖率下，无论是作为高覆盖率（（2√3×3）rect或（√19×√19）R23）形成的两个致密有序结构的一部分，首选的吸附位点都将成为对称的双桥位点。4°）或作为无序排列的苯分子阵列的一部分，这些苯分子排列成类似于有序叠加器“结构单元”的形式。尽管两个致密结构中苯的吸附能量相似，但仅在沉积过程中或沉积后将基材退火至363 K时才能观察到（√19×√19）R23.4°覆盖层，这表明（√ 19×√19）R23.4°的排序在较低的温度下会受到激活势垒的抑制，只能通过提高Rh（111）载体的温度来克服。
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