Geometrical and orientational investigations on the electronic structure of graphene with adsorbed aluminium or silicon

Abstract

orientational investigations on the electronic structure of graphene with adsorbed aluminium or silicon, (2015), doi: 10.1016/j.matdes.2015.09.111 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. In this contribution, we deployed DFT periodic slab calculations to investigate effect of orientational dependence of Al-and Si-adsorbed graphene systems. We utilized 2 × 2 and 2 × 3 graphene supercells with 1:8 (Al, Si : C) atomic ratios. We observed that the relative orientation of adsorbent atoms exerts profound influence on electronic structures in conjunction with a matching effect caused by the distinct adsorption sites (i.e. bridge, hollow or top). The orientation effects of Si-adsorbed graphene on electronic structure are greater than their Al analogous structures. We anticipate our finding herein, of low adatom concentration on graphene, to prompt re-examination of metal-graphene systems to account for the previously unnoticed -but significant -orientational effect that adds an additional degree of freedom to elemental adsorption on graphene.

Layer-dependent interface adhesion energy of graphene in a curved substrate

“…These results suggest that a thinner Gr membrane is more likely to adhere to the thick substrate. Widjaja et al [36] calculated that the binding energy of Si and Gr, ∼1 eV atom −1 , differs from Gr/silicene, 13 meV/unit cell [37]. Moreover, according to the Lennard-Jones potential with C 1 = 4εσ 6 and C 2 = 4εσ 12 , we find that the total energy of Gr/silicene can be affected by the surface and interface confinement as well.…”

Environmentally Friendly and Controllable Pyrolysis Method to Synthesize Ni-Modified Graphene Nanosheets as Reinforcement of Lead-Free Solder

“…When Ni atoms are adsorbed by vacant graphene, Ni atoms are strongly Every carbon atom of the perfect graphene bonds to three of its neighbors to form a stable σ bond. Charge transfer occurs after graphene adsorbs Ni atoms, that is Ni atoms lose electrons and the five adjacent carbon atoms gain electrons [50]. Therefore, electron enrichment between graphene and nickel atoms forms covalent bonds, a process of chemical adsorption.…”

Phenol dissociation on pristine and defective graphene

“…On the other hand, the saturated bonds in pristine graphene renders it relatively inert. Nonetheless, the material is capable of forming weak interlayer bonds (as in graphite) [11], strong multi-functional bonds (as in graphene oxide) [12] and various covalent bonds with halogens (as in fluorographene ) [13] and other pure elements [14][15][16][17]. In relations to phenol-graphene interaction, phenolic materials have been used to adsorb epoxy (O) or hydroxyl (OH) in graphene oxide to synthesize graphene [18,19].…”