Bottom-up approaches to form superatom-assembled 2D few-layered borophanes and carborophanes and 3Dα-B_(12),γ-B_(28),and B_(4)C based on icosahedral B_(12) and CB_(11)  

作　　者：Qiao-Qiao Yan Wen-Yan Zan Yue-Wen Mu Si-Dian Li 

机构地区：[1]Institute of Molecular Science,Shanxi University,Taiyuan 030006,China

出　　处：《Nano Research》2025年第4期625-632,共8页纳米研究(英文版)

基　　金：supported by the National Natural Science Foundation of China(No.22373061).

摘　　要：Using the experimentally known aromatic icosahedral I_(h) B_(12)H_(12)^(2-)and C_(5v)B_(11)CH_(12)-as building blocks and based on extensive density functional theory calculations,we present herein bottom-up approaches to form the superatom-assembled two-dimensional(2D)few-layered α-rhombohedral borophanes(B_(12))_(n)H_(6)(α-1-5)and(B_(12))_(n)H_(2)(α-6-10),γ-orthorhombic borophanes(B_(12)-B_(2))_(n)H_(8)(γ-1-5),and carborophanes(CB_(11)-CBC)_(n)H_(8)(σ-1-5)(n=1-5)and experimentally known three-dimensional(3D)α-B_(12),γ-B_(28),and B_(4)C crystals based on aromatic icosahedral B_(12) and CB_(11),with the B-B dumbbells in γ-1-5 and C-B-C chains inσ-1-5 serving as interstitial units to help stabilize the systems.As both chemically and mechanically stable species,the optimized 2D monolayer,bilayer,trilayer,tetralayer,and pentalayer borophanes and carborophanes all turn out to be semiconductors in nature,in particular,the few-layered carborophanes σ-3-5((CB_(11)-CBC)_(n)H_(8)(n=3-5))with the calculated band gaps of Egap=1.32-1.26 eV appear to be well compatible with traditional silicon semiconductors in band gaps.Detailed adaptive natural density partitioning(AdNDP)bonding analyses indicate that both the icosahedral B_(12) and CB_(11) cages in these 2D and 3D crystal structures follow the universal superatomic electronic configuration of 1S^(2)1P^(6)1D^(10)1F^(8) matching the n+1 Wade’s rule(n=12),rendering local spherical aromaticity and overall high stability to the systems.

关 键 词：boron nanomaterials bottom-up approaches density functional theory Wade’s rule borophanes carborophanes 

分 类 号：O613.7[理学—无机化学]