Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

“…(See Figure 1). Previous DFT studies have found that for a boron adatom, the B-site is the most favorable [1][2][3][4][5][6][7]. Calculated adsorption energies and distances between boron and the nearest carbon atom are shown in Table 1.…”

“…Though all previous studies agree that the B-site is the most energetically favorable, the discrepancy in the calculated binding energy is quite striking. The values given range from 0.24 to 1.8 eV, though the distance between the boron atom and nearest carbon atoms of the stable structure, when given, was calculated to be ~1.8 Å in each of the previous studies [1][2][3][4][5][6][7]. Notably, many of these calculations were implemented using the PBE functional of Perdew, Burke and Ernzerhof, with a handful of exceptions [8].…”

“…[4] System: Unspecified number of unit cells of graphene 1.27 1.83 Functional: PW91 Basis set: planewave [1] System: 3 × 4 unit cells of graphene unavailable 1.86 Functional: PBE Basis set: double-zeta w/polarization orbitals [5] System: 3 × 3 unit cells of graphene 1.8 1.86* Functional: LDA Basis set: planewave [6] System: 4 × 4 unit cells of graphene 0.88 1.84 Functional: PBE Basis set: planewave [6] System: 4 × 4 unit cells of graphene 1.04 1.84 Functional: PBE + D2 Basis set: planewave [6] System: 4 × 4 unit cells of graphene 0.96 1.85 Functional: PBE + D3 Basis set: planewave [6] System: 4 × 4 unit cells of graphene 0.50 1.70 Functional: vdW-DF2 Basis set: planewave [3] System: 9 × 6 unit cells of graphene unavailable 1.9* Functional: PBE Basis set: planewave [2] System: 3 × 3 unit cells of graphene 0.24 1.90* Functional: PBE Basis set: planewave [7] System: 5 unit cells of graphene nanoribbon unavailable 1.83 Functional: PBE + vdW-DF Basis set: planewave Frontiers in Physics frontiersin.org…”

“…It is worth noting that in addition to general interest as an avenue for investigating methods of modelling surface adsorption, the structure of atomic boron adsorbed on graphene has a variety of suggested applications. It has been proposed as an intermediate structure in a mechanism for the barrier-free substitutional doping of graphene with boron atoms, a material which can act as a sensor for carbon monoxide gas, and a structure with a localized magnetic moment [1][2][3]. This last application was investigated by Li et al in a study in which the structure was both modeled using DFT calculations and observed experimentally and probed with x-ray photoelectron spectroscopy [3].…”

“…This last application was investigated by Li et al in a study in which the structure was both modeled using DFT calculations and observed experimentally and probed with x-ray photoelectron spectroscopy [3]. Other studies of atomic boron adsorbed onto graphene have used only DFT methods to identify the adsorption site and energy [1,2,[4][5][6][7].…”