FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal.
FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal.
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DOI：
10.1021/jacs.6b01769
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发表时间：
2016-04
影响因子：
15
通讯作者：
Haijun Zhang;Yafei Li;Jianhua Hou;Kaixiong Tu;Zhongfang Chen
中科院分区：
文献类型：
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作者：
Haijun Zhang;Yafei Li;Jianhua Hou;Kaixiong Tu;Zhongfang Chen
通过密度泛函理论计算和粒子群优化方法的全局最小搜索，预测了α-FEB_6、β-FEB_6和γ-FEB_6三个单层膜，它们是由平面超配位Fe原子位于六元或八元硼环中心的Fe？Bx(x=6，8)轮子组成的。特别是，由于完全共享和良好的离域电子，由Fe©B8基序构造的α-FeB6片层是全球最小的。由于铁原子的电子转移作用，二维(2D)硼网络得到了显著的稳定，而FeB6单分子膜具有显著的稳定性。α-FeB6单分子膜是金属的，而β-FeB6和γ-FeB6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，实验实现的高可行性，以及独特的电子和光学性质，使它们成为石墨烯类材料家族中非常受欢迎的新成员。
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.