Pizzochero Michele, Leenaerts Ortwin, Partoens Bart, Martinazzo Rocco, Peeters François M
Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milan, Italy.
J Phys Condens Matter. 2015 Oct 28;27(42):425502. doi: 10.1088/0953-8984/27/42/425502. Epub 2015 Oct 6.
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.
通过第一性原理计算详细研究了氢在硼和氮掺杂石墨烯上的吸附。对掺杂剂位点附近化学吸附的氢原子和原子对的结构、电子和磁性性质进行了全面研究。取代原子的主要作用是电荷掺杂，发现这通过增加最靠近取代物种的位点处的结合能而极大地影响吸附过程。还发现，尽管外来物种引入的每个原子的电子数为奇数，但掺杂不会诱导磁性，并且它会淬灭石墨烯上化学吸附的H原子的顺磁响应。总体而言，B和N掺杂的效果相似，由于掺杂剂原子尺寸不同以及伴随的晶格畸变，吸附能仅存在微小差异。
