Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus , San Juan, Puerto Rico 00931, United States.
College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University , Nanjing, Jiangsu 210046, China.
J Am Chem Soc. 2016 May 4;138(17):5644-51. doi: 10.1021/jacs.6b01769. Epub 2016 Apr 20.
By means of density functional theory (DFT) computations and global minimum search using particle-swarm optimization (PSO) method, we predicted three FeB6 monolayers, namely α-FeB6, β-FeB6 and γ-FeB6, which consist of the Fe©Bx (x = 6, 8) wheels with planar hypercoordinate Fe atoms locating at the center of six- or eight-membered boron rings. In particular, the α-FeB6 sheet constructed by Fe©B8 motifs is the global minimum due to completely shared and well delocalized electrons. The two-dimensional (2D) boron networks are dramatically stabilized by the electron transfer from Fe atoms, and the FeB6 monolayers have pronounced stabilities. The α-FeB6 monolayer is metallic, while the β-FeB6 and γ-FeB6 sheets are semiconductors with indirect band gaps and significant visible-light absorptions. Besides the novel chemical bonding, the high feasibility for experimental realization, and unique electronic and optical properties, render them very welcome new members to the graphene-like materials family.
通过密度泛函理论（DFT）计算和使用粒子群优化（PSO）方法进行全局最小搜索，我们预测了三种 FeB6 单层结构，分别为α-FeB6、β-FeB6 和 γ-FeB6，它们由 Fe©Bx（x = 6, 8）轮组成，其中平面超坐标 Fe 原子位于六元或八元硼环的中心。特别地，由 Fe©B8 基元构建的α-FeB6 片层由于完全共享和良好离域的电子而成为全局最小。二维（2D）硼网络通过 Fe 原子的电子转移得到显著稳定，FeB6 单层具有显著的稳定性。α-FeB6 单层是金属的，而β-FeB6 和 γ-FeB6 片层是具有间接带隙和显著可见光吸收的半导体。除了新颖的化学键合，实验实现的高可行性以及独特的电子和光学性质，使它们成为备受欢迎的类石墨烯材料家族的新成员。
