FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal

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• 作者：Haijun Zhang ; Yafei Li ; Jianhua Hou ; Kaixiong Tu ; Zhongfang Chen
• 刊名：Journal of the American Chemical Society
• 出版年：2016
• 出版时间：May 4, 2016
• 年：2016
• 卷：138
• 期：17
• 页码：5644-5651
• 全文大小：687K
• 年卷期：0
• ISSN：1520-5126

文摘

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©B_x (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.