4.6 Article

First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces

Journal

RSC ADVANCES
Volume 10, Issue 71, Pages 43412-43419

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/d0ra08984b

Keywords

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Funding

  1. CAS Frontier Science Research Project [QYZDJ-SSW-JSC015]
  2. National Key R&D Program of China [2016YFB0701302]
  3. SYNL Basic Frontier & Technological Innovation Research Project [L2019R10]
  4. Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund

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Understanding the bonding mechanisms between carbon and metal atoms are crucial for experimental preparations of low-dimensional carbon materials and metal/low-dimensional carbon composites. In this work, various bonding modes are summarized through a systematical study on the adsorptions of graphene and graphyne on surfaces of typical transition metals. If a carbon atom is adjacent to a transition metal atom, the C-p(z) electron may form a covalent bond with a s or a d electron of the transition metal atom. When a metal atom lies below two carbon atoms of graphene or graphyne, two new covalent bonds may be formed between the metal atom and the two carbon atoms by two C-p(z) electrons with two d or two sd-hybridized orbital electrons of the transition metal atom. Specially, the two covalent bonds are almost identical by two sd-hybridized orbital electrons, but the two bonds should show significant differences by two d-orbital electrons. Three covalent bonds formed between three carbon atoms and one sd(2)-hybridized Ti atom are observed on the graphyne/Ti (0001) interface. In addition to the existing sp and sp(2) hybridizations, the carbon atom may show the sp(3) hybridization after graphyne adsorbs on some metals. These research results are obtained through a comprehensive analysis of the adsorption configuration, the differential charge density, and the projected of states from the first-principles calculations in the present study.

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