硼(氮)掺杂石墨烯的Al、Mg原子吸附性能的第一性原理研究
首发时间:2008-05-24
摘要:采用基于密度泛函理论(DFT)的平面赝势方法(PWP)和广义梯度近似(GGA),对未掺杂、掺杂B、掺杂N的石墨烯不同位置上金属Al、Mg的吸附进行了几何优化,计算了金属(Al、Mg)原子吸附及B(N)掺杂前后石墨烯的能带结构,态密度,差分电荷密度,电荷布居数和结合能.计算结果表明,硼(B)掺杂使石墨烯形成缺电子状态,有利于具有自由电子金属原子的吸附结合,可显著提高石墨烯片的Al、Mg吸附能;氮(N)掺杂形成多电子状态,对金属原子在石墨烯片的吸附结合性影响较小.掺硼提高了金属与石墨烯的离子性键成分结合,石墨片的B掺杂有望改善铝(镁)基体和石墨片界面结合,提高材料力学性能。
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First-principles study of Boron (Nitrogen)-Doping effects on adsorping characteristics of Metal (Al, Mg) atom on graphene
Abstract:The geometrical structures of adsorption of metal (Mg, Al) atom on different sites of undoped and Boron (Nitrogen)-doped graphene were optimized using plane wave pseudopotential method (PWP) with generalized gradient approximation (GGA) based upon the density functional theory (DFT). The band structures, density of states (DOS), electron density differences, Mulliken population, binding energies of both undoped and Boron (Nitrogen)-doped SWCNTs were calculated theoretically. The results revealed that B-doped enhances remarkably the adsorbing energy Eb of metal (Mg, Al) atom on graphene by forming an electron-deficient structure filled with the electrons offered by the metal atom. But the results suggest that Nitrogen-doped decrease Eb of metal (Mg, Al) atom on graphene by forming electron-rich half-filled donor structure around Fermi level. Boron-doping improve adsorbing energy Eb by forming the ionic-bond-type. The doping effect may be beneficial to strengthening contact of interfaces between metal (Mg, Al) matrix and graphite, which may improve the mechanic properties of the materials.
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No.2174924814612116****
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