Metal‐intercalated organic crystals exhibit a large variety of interesting phenomena such as superconductivity, magnetism, and metallic conductivity because of which they could find wide technological applications. Here, the electronic, magnetic, and conducting properties of two polymorphs of naphthalene molecular crystals such as naphthalene‐I and naphthalene‐II are studied within first principle calculations by intercalating a potassium atom (K). The most stable structure of K‐intercalated naphthalene in each crystal phase is identified by estimating the stabilization energy. In naphthalene‐I, the most stable structure of single K atom doped naphthalene shows a fully compensated ferrimagnetic ground state, whereas K‐doped naphthalene‐II prefers a nonmagnetic ground state. The electronic band structure of K‐intercalated naphthalene shows a shift in the Fermi level due to the charge transfer from the K atom to the host molecule, making the system conducting. However, an interesting half‐metallic behavior with anisotropic charge transport along one crystallographic direction is observed in the stable structure of K‐intercalated naphthalene‐I crystal.

中文翻译：

---

钾（K）嵌入萘中的补偿亚铁磁性和半金属行为

金属插层的有机晶体表现出多种有趣的现象，例如超导性，磁性和金属导电性，因此它们可以找到广泛的技术应用。在这里，通过插入钾原子（K）在第一原理计算中研究了萘分子的两种多晶型物（例如萘I和萘II）的电子，磁和导电性能。通过估计稳定能，可以确定在每个晶相中最稳定的K嵌入萘的结构。在萘I中，单个K原子掺杂的萘的最稳定结构显示出完全补偿的亚铁磁性基态，而K掺杂的萘II更倾向于非磁性基态。由于电荷从K原子转移到主体分子，K嵌入的萘的电子带结构显示出费米能级的变化，从而使系统导电。然而，在K-嵌入的萘-I晶体的稳定结构中，观察到了有趣的半金属行为，其中各向异性电荷沿一个晶体学方向传输。