Computational Study on the Adsorption of H2SiCl2 by Pristine, Al-, and Ga-Doped Boron Nitride Nanosheets: A DFT Study

The density functional techniques (DFT) were put into practice to study the nature of the intermolecular interactions between Dichlorosilane (H2SiCl2) gas molecule with single-walled pristine, Al and Ga-doped boron nitride nanosheets (BNNS, BNAlNS, and BNGaNS, respectively). For performing optimization process, various functionals including PBE0, M06-2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian-Gaussian polarization functions (6-311G(d)). To consider the electronic structure, total density of state (DOS) analysis were employed. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular interactions between gas and nanosheets. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gaps (HLG) were dramatically changed when the dopant atom added to the BNNS. It means the impurity can improve the sensivity and reactivity of the pristine nanosheet; therefore, by absorbing the H2SiCl2 onto the surface of the titled nanosheets, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, BNGaNT shows the most favorable material to design a nanosensor for the studied gas molecule.

The adsorption of 1-Chloro-1,2,2,2-tetrafluoroethane onto the pristine, Al-, and Ga-doped boron nitride nanosheet

DFT were put into practice to study the nature of the intermolecular interactions between 1-Chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gas molecule and pristine, aluminium, and galium doped single-walled boron nitride nanosheets (BNNS). For performing optimization process, various functionals including PBE0, M06-2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian-Gaussian polarization functions (6-311G(d)). To consider the electronic structure, DOS analysis were employed. NBO, QTAIM, and NCI analyses were also taken on board to discover the nature of intermolecular interactions between gas and nanosheets using the same level of theory. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gap was dramatically changed when the dopant atom added to the BNNS. It means the impurity can improve the sensivity and reactivity of the pristine nanosheet; therefore, by absorbing the HCFC-124 onto the surface of the titled nanosheets, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, Al-doped BNNS shows the most favorable material to design a nanosensor for the studied gas molecule.

Direct imaging of heteroatom dopants in catalytic carbon nano-onions

Direct visualization of dopant atom configuration in carbon nano-onions provides structure–property link to catalytic activity.

The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-principles calculations. We find these doped phosphorenes are thermodynamically stable at 0 K and the stability first improves and then deteriorates with the number of dopant atom increasing. Corresponding to the variety of stability, the amount of electrons transferred between impurity and neighboring phosphorus atoms also first increase and then reduce. However, the band gap of Al-doped phosphorene reduces monotonically from 0.44 eV to 0.13 eV while that of Cl-doped phosphorene first decreases from 0.10 eV to 0 and then becomes flat, which is a result of the impurity levels emerging and splitting. Besides, in doped phosphorenes with an even number of impurity atoms, the antiferromagnetic order is favored by energy. Through computing the magnetic moment and spin distribution, we further confirm the antiferromagnetic order existing only in the doped phosphorenes with two and four Cl atoms. These results may provide some help for future applications of black phosphorene in spintronics.