Anota E Chigo, Hernández A Bautista, Morales A Escobedo, Castro M
Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Código Postal 72570, Mexico.
Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue., 72570, Mexico.
J Mol Graph Model. 2017 Jun;74:135-142. doi: 10.1016/j.jmgm.2017.03.019. Epub 2017 Mar 30.
Design and characterization of the structural, electronic, and magnetic properties of armchair boron-nitride, BN (BNH), nanosheets were performed by means of density functional theory all-electron calculations. The HSEh1PBE-GGA method together with 6-31G(d) basis sets were used. Non-stoichiometric BNH and BNH compositions: rich in boron or nitrogen atoms, forming homonuclear B or N bonds, respectively, were chosen. The obtained results reveal that these BN nanosheets reach structural stability in the anionic form, where semiconductor and magnetic behaviors are promoted. Effectively, the HOMO-LUMO gap is of 2.03 and 2.39eV, respectively and the magnetic moments are of 1.0 magneton bohrs, coming from the boron atoms in both systems. The rich in boron nanosheets present high-polarity, either in the gas phase or embedded in aqueous mediums like water, as well as low chemical reactivity, signifying potential applicability in the transportation of pharmaceutical species in biological mediums. These systems are also promising for the design of electronic devices, because they possess low-work functions, mainly arising from the homonuclear boron or nitrogen bond formation.
通过密度泛函理论全电子计算对扶手椅型氮化硼(BNH)纳米片的结构、电子和磁性特性进行了设计与表征。采用了HSEh1PBE - GGA方法以及6 - 31G(d)基组。选择了非化学计量比的BNH组成:分别富含硼或氮原子,形成同核B或N键。所得结果表明,这些BN纳米片在阴离子形式下达到结构稳定性,其中促进了半导体和磁性行为。实际上,HOMO - LUMO能隙分别为2.03和2.39eV,磁矩为1.0玻尔磁子,均来自两个体系中的硼原子。富含硼的纳米片在气相或嵌入水等水性介质中时具有高极性,以及低化学反应活性,这意味着在生物介质中药物物种运输方面具有潜在的适用性。这些体系在电子器件设计方面也很有前景,因为它们具有低功函数,主要源于同核硼或氮键的形成。