Atomic structure, comparative stability and electronic properties of hydroxylated Ti2C and Ti3C2 nanotubes
Atomic structure, comparative stability and electronic properties of hydroxylated Ti2C and Ti3C2 nanotubes
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DOI：
10.1016/j.comptc.2012.02.034
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发表时间：
2012-06-01
影响因子：
2.8
通讯作者：
Ivanovskii, A. L.
中科院分区：
文献类型：
--
作者：
Enyashin, A. N.;Ivanovskii, A. L.
最近，已经从所谓的MAX相Ti3AlC2大量溶剂热制造羟基化和氟化的石墨烯状碳化钛TiC（x）层。我们假设，一个广泛的家庭的新的平面和管状形式的碳化钛可能存在和设计的单层和纳米管的原子模型与名义化学计量Ti2C，Ti3C2和它们的羟基化形式Ti2C（OH）（2），Ti3C2（OH）（2）。通过密度泛函理论紧束缚方法研究了这些纳米结构的稳定性和电子性质，这取决于OH排列的组成和类型。我们发现，OH终止的类型在纳米管应变能的变化中起着次要的作用，但会导致其母平面相的相对稳定性的差异。所有研究的纳米管的电子结构具有类金属的字符，而它们的前体（平面层）表现出金属或半导体的行为取决于表面OH基团的排列。(C)2012爱思唯尔有限公司版权所有。
Recently, hydroxylated and fluorinated graphene-like titanium carbide Tic(x) layers have been solvothermally fabricated in large amounts from so-called MAX phase Ti3AlC2. We assume, that a wide family of novel planar and tubular forms of titanium carbides may exist and design the atomic models for mono-layers and nanotubes with nominal stoichiometry Ti2C, Ti3C2 and for their hydroxylated forms Ti2C(OH)(2), Ti3C2(OH)(2). The stability and electronic properties of these nanostructures are examined by means of density-functional theory tight-binding method depending on the composition and the type of OH arrangement. We reveal that the type of OH termination plays a minor role in the variation of nanotubes strain energies, but causes a difference in the relative stability of their parent planar phases. The electronic structure for all nanotubes studied has metallic-like character, while their precursors (planar layers) demonstrate either metallic-like or semiconducting behavior depending on the arrangement of the surface OH groups. (C) 2012 Elsevier B.V. All rights reserved.