화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.138, No.17, 5644-5651, 2016
FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal
By means of density functional theory (DFT) computations and global minimum search using particle swarth optimization (PSO) method, we predicted three FeB6 monolayers, namely alpha-FeB6, beta-FeB6 and gamma-FeB6, which consist of the Fe(C)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 alpha-FeB6 sheet constructed, by Fe(C)B-8 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 alpha-FeB6 monolayer is metallic) while the beta-FeB6 and gamma-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.