论文标题
原始和缺陷石墨烯层上铁丙氨酸的能量，电子状态和磁性
Energetics, electronic states, and magnetism of iron phthalocyanine on pristine and defected graphene layers
论文作者
论文摘要
过渡金属邻苯烷（TMPC）在Spintronics领域受到了严格的审查，因为它们可能是有希望的存储设备。这种分子的简单性和便宜性提高了其商业潜力。有一个积极研究此类分子金属中心的磁矩如何改变。在这里，我们特别考虑石墨烯层上的邻苯二甲胺分子（FEPC）作为底物。我们研究石墨烯缺陷如何（石 - 孔缺陷，B掺杂，N兴奋剂，S掺杂和B（N，S）掺杂的石 - 孔缺陷）如何改变FEPC电子结构。我们介绍了对系统的初始研究，该研究是使用几种方法完成的：基于周期性的平面波密度函数理论（DFT），原子轨道（LCAO）DFT的线性组合（LCAO）用石墨烯的簇表示，以及与pyrene分子相结合的方法。首次使用多配制方法对FEPC/石墨烯混合系统进行处理。发现具有B-和N-倍率的混合系统具有准排成地基态，并且有必要超出一个Slater决定因素的近似值。
Transition metal phthalocyanines (TMPc's) are under intense scrutiny in the field of spintronics, as they may be promising storage devices. The simplicity and cheapness of such molecules increase their commercial potential. There is an active study of how the magnetic moment of the metal centre of such molecules can be changed. Here, we particularly consider the iron phthalocyanine molecule (FePc) on a graphene layer as a substrate. We study how graphene defects (the Stone-Wales defect, B-doping, N-doping, S-doping, and combined B (N, S)-doped Stone-Wales defects) change the FePc electronic structure. We present ab initio study of the systems, which is done using several approaches: based on periodic plane wave density functional theory (DFT), a linear combination of atomic orbitals (LCAO) DFT with a cluster representation of graphene, and multiconfigurational methods with the pyrene molecule presented as a miniaturised graphene cluster. The treatment of the FePc/Graphene hybrid system using multiconfigurational methods was done for the first time. It was found that the hybrid systems with B- and N- dopings have quasi-degenerate ground states and it is necessary to go beyond the approximation of one Slater determinant.
