Adsorption of hydrogen and hydrocarbon molecules on semiconductor surfaces plays a key role in surface science and technology. Most studies have employed silicon (Si) as a substrate because of its paramount technological importance and scientific interest. However, other semiconductor substrates are gaining an increasing interest as well. Silicon carbide (SiC), which is a material with very special properties allowing developments of novel devices and applications, offers particularly fascinating new degrees of freedom for exceptional adsorption behaviour. For example, a very unusual hydrogen-induced metallization of a SiC(001) surface has been reported and hydrogen molecules show very different adsorption behaviour on different SiC(001) reconstructions although the latter exhibit very similar surface dimers. In marked contrast to the Si(001) surface, the adsorption of hydrocarbon molecules on SiC(001) can yield structurally well-defined adlayers in favourable cases which may have large potential for organic functionalization. We review and discuss theoretical ab initio results on conceivable adsorption scenarios of atomic and molecular hydrogen as well as acetylene, ethylene, butadiene, benzene and cyclohexadiene on various reconstructions of the SiC(001) surface. The main emphasize is on a detailed understanding of these adsorption systems and on identifying the physical origin of the particular adsorption behaviour. The results will be discussed in the light of related adsorption events on the Si(001) surface and in comparison with available experimental data.

氢和碳氢化合物分子在半导体表面上的吸附在表面科学和技术中起着关键作用。由于硅（Si）的最重要的技术重要性和科学兴趣，大多数研究都采用硅（Si）作为衬底。然而，其他半导体衬底也越来越受到关注。碳化硅（SiC）是一种具有非常特殊性能的材料，可以开发出新颖的设备和应用，并提供了令人着迷的新自由度，以实现出色的吸附性能。例如，已经报道了非常不寻常的氢诱导的SiC（001）表面金属化，并且氢分子在不同的SiC（001）重建物上表现出非常不同的吸附行为，尽管后者表现出非常相似的表面二聚体。与Si（001）表面形成鲜明对比的是，在有利的情况下，烃分子在SiC（001）上的吸附可以产生结构明确的吸附层，这些吸附层可能具有很大的有机功能化潜力。我们回顾和讨论理论从头开始就可以想到的是，原子和分子氢以及乙炔，乙烯，丁二烯，苯和环己二烯在SiC（001）表面的各种重构上的吸附情况。主要重点是对这些吸附系统的详细了解，以及确定特定吸附行为的物理来源。将根据在Si（001）表面上的相关吸附事件并与可用的实验数据进行比较来讨论结果。