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WIREs Comput Mol Sci
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Innovation and discovery of graphene‐like materials via density‐functional theory computations

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Inspired by the intensive studies of graphene, scientists have put extraordinary efforts in exploring properties and phenomena involving noncarbon graphene‐like two‐dimensional (2D) nanomaterials, particularly those only consisting of single layers or few layers. Experimentally, many graphene‐like 2D structures have been fabricated from a large variety of layered and nonlayered materials. These graphene‐like structures have already shown exceptional properties, which will offer new breakthroughs and innovative opportunities in nanomaterials science. Theoretically, density‐functional theory (DFT) computations offer a powerful tool to investigate the electronic structure (principally the ground state) of nanomaterials, to predict their intrinsic properties, assist in characterization, and rationalization of experimental findings, as well as explore their potential applications. By DFT computations, many graphene‐like materials have been explored and designed, and fantastic properties are disclosed. In this review, we present the recent computational progress in discovering the intrinsic structural, electronic, and magnetic properties of several important and representative graphene‐like 2D nanomaterials, as well as identifying their potential applications. The highlighted graphene‐like structures include layered van der Waals (vdW) materials (h‐BN, MoS2, α‐MoO3, and V2O5), graphitic‐like ZnO, MXenes (metal carbides or carbonitrides), the not‐yet‐synthesized B2C, SiC2, BSi3, arsenene and antimonene, and single‐layer coordination polymers ([Cu2Br(IN)2]n (IN = isonicotinato), Fe‐phthalocyanine, and nickel bis(dithiolene)). WIREs Comput Mol Sci 2015, 5:360–379. doi: 10.1002/wcms.1224

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  • Structure and Mechanism > Computational Materials Science
Layered MoS2, α‐MoO3, and V2O5.
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Geometries and band structures of hydrogenated 8‐zigzag BNNRs with L H : L0 ratios of (a) 1:4 (20%), (b) 2:3 (40%), (c) 3:2 (60%), (d) 4:1 (80%), and (e) 1:1 (100%). Parts f and g show zooms on the region about the Fermi level of band structure and density of states (DOS) of (d). (Reprinted with permission from Ref . Copyright 2010 American Chemical Society)
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Complexes of BN sheet with TCNQ (a) and TTF (b). (Reprinted with permission from Ref . Copyright 2011 American Chemical Society)
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Eight‐zigzag (upper) and 11‐armchair BNNRs (lower): (a, d) perfect and (b, e and c, f) with various SW defects. (Reprinted with permission from Ref . Copyright 2009 American Chemical Society)
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Nickel bis(dithiolene) nanosheet (upper), and schematics of its addition with ethylene (lower). (Reprinted with permission from Ref . Copyright 2013 American Chemical Society)
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(a) [Cu2Br(IN)2]n and (b) [Cu2]3+ coordination environment. (c) Adsorption of NO and NO2 on [Cu2Br(IN)2] n, only geometry around metal sites is shown. (Reprinted with permission from Ref . Copyright 2012 American Chemical Society)
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(a) Side‐ and top‐view structures of wrinkling As monolayer (arsenene). (b) (left) The schematic arsenene under biaxial tensile strain; (right) The changes of the top of valence band and bottom of conduction band of the arsenene with increasing biaxial tensile strain. (Reprinted with permission from Ref . Copyright 2015 John Wiley and Sons)
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Top and side view of the B6Si18H12 molecule (left) and the extended 2D c‐BSi3 silicene (right). (Reprinted with permission from Ref . Copyright 2014 American Chemical Society)
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(a) CB4 molecule (left) and a C 2V–CB4 motif (right); (b) Top and (c) side view of B2C. (Reprinted with permission from Ref . Copyright 2009 American Chemical Society). (d) SiC4 molecule (upper) and SiC2 (lower). (Reprinted with permission from Ref . Copyright 2011 American Chemical Society)
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(a) Side view of Li‐adsorbed Ti3C2. (b) Top view of the lowest‐energy migration pathway (A–B–C) for Li diffusion on Ti3C2. (c) Diffusion barrier profile. A, B, and C represent ontop C, ontop Ti(2), and ontop C sites. (Reprinted with permission from Ref . Copyright 2012 American Chemical Society)
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Structures of M2AX, M3AX2, and M4AX3.
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(a) Two‐bilayer ZnO nanosheets with initial Wurtzite structure and optimized graphitic structure. (b) Band‐gap evolution of graphitic nanosheets as a function of bilayer number, n (1 ≤ n ≤ 9). (Reprinted with permission from Ref . Copyright 2010 American Chemical Society)
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(a) Spin density distribution (top and side views), and band structure (b) of 12‐zigzag V2O5 nanoribbon. (Reprinted with permission from Ref . Copyright 2011 American Chemical Society)
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(a) Two diffusion paths (P10 from T5 to T1, P11 from T5 to T7) on the basal plane of 8‐zigzag MoS2 nanoribbon. (b and c) Energy profiles for P10 and P11. (Reprinted with permission from Ref . Copyright 2012 American Chemical Society)
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Eight‐zigzag (a) and 15‐armchair (b) MoS2 nanoribbons. Spin density distribution of 8‐zigzag MoS2 nanoribbon (c). Band‐gap variation of armchair nanoribbons as a function of ribbon width (d) (8 ≤ N a ≤ 20). (Reprinted with permission from Ref . Copyright 2008 American Chemical Society)
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