【摘 要】
:
By the means of first-principles computations,we investigated the geometries,stabilities,electronic and magnetic properties of fully and partially hydrogenated germanium nanoribbons(GeNRs).Independent
【机 构】
:
Institute of Theoretical Chemistry,International Joint Research Laboratory of Nano-Micro Architectur
论文部分内容阅读
By the means of first-principles computations,we investigated the geometries,stabilities,electronic and magnetic properties of fully and partially hydrogenated germanium nanoribbons(GeNRs).Independent of chirality and ribbon width,all of the fully hydrogenated GeNRs(fH-GeNRs)can exhibit the non-magnetic semiconducting characteristic with a band-gap of 1.156~1.846 eV,where their band-gap slightly decreases with the increase of ribbon width.By hydrogenating GeNRs from both the edges to center step by step,we also obtained partially hydrogenated zigzag GeNRs(pH-zGeNRs)and armchair ones(pH-aGeNRs),which can be viewed as the combination of hydrogenated and pristine GeNRs.Our computational results reveal that the different electronic and magnetic proerties can be observed between pH-zGeNRs and pH-aGeNRs.Specifically,the pH-zGeNRs can exhibit the antiferromagnetic ground state and a band gap about 0.2 eV(much smaller than those of fH-zGeNRs),where the hydrogenation ratio has almost no effect on the band gap.Contrastively,all of the pH-aGeNRs are nonmagnetic semiconductors with the three-families-behavior(Na=3p,3p+1 and 3p+2),and their band gaps can be almost same as the prinstine aGeNRs,whose ribbon width is equal to the unhydrogenated part of correlative pH-aGeNR.Obviously,the hydrogenation is an effective approach to tune the band structure of GeNRs,which will be advantageous for promoting Ge-based nanomaterials in the application of multifunctional nanodevices.
其他文献
Catalytic mechanism of diisopropyl fluorophosphatase from Loligo vulgarisis investigated using the hybrid density functional theory method B3LYP with a large quantum chemical model of the active site.
富勒烯及其衍生物作为纳米尺寸的碳材料,具有高比表面积,强穿透能力等优秀的物理化学特性[1,2]。这些特殊的性质使其在生物材料,药物治疗等领域有广泛的应用前景。实验发现经过特殊修饰的富勒烯衍生物对蛋白质酪氨酸磷酸酶(PTP1B)具有高效的抑制作用,但作用机制仍不清楚[3]。
水污染是困扰当今社会的一个十分重要的环境问题。在纺织、造纸、印刷和化妆品等行业,有机染料的广泛使用产生了大量的有毒有色废水,已导致严重的地表水和地下水污染,给自然生态系统带来严重的威胁[1,2]。超声催化氧化方法作为一种高级氧化法处理废水中的有机污染物近年来得到了广泛的关注[3]。
我们研究了粘土协同纳米铁对放射性核素的还原固定及微观作用机制。研究结果表明,粘土可以明显提高纳米铁对放射性核素的还原转化。荷正电的水滑石可以有效吸附Re(VII),Se(IV)/(VI),Cr(VI)等阴离子,而荷负电的硅藻土、高岭土可以有效吸附U(VI),Ni(II),Co(II)等阳离子,增强放射性核素在界面的富集,从而加速纳米铁对其的还原,在吸附和还原直接存在明显的协同作用。
Palomino[1]、Lozinska[2,3]等人在实验中发现,一价碱金属离子型RHO分子筛对CO2/CH4的选择性非常高,尤其在低于1bar的条件下。本工作通过密度泛函方法(DFT)计算不同碱金属阳离子在不同落位上对吸附的影响,并模拟不同温度和压强下,二氧化碳在三种M-RHO(M=Li、Na、K)分子筛上的吸附过程。
具有氧化性的气态自由基如氮氧化物等为大气一级污染物,可与其他污染物发生反应生产二级污染物,发展其高选择性检测方法对于揭示其在大气环境中的含量与演变具有重要意义。这些气态自由基具有反应活性高和多组分并存等特点,高选择性和高灵敏的检测极为困难,是环境分析化学研究领域的重大挑战。
由于汞对生物及人的毒性作用,人们迫切希望建立灵敏、简便且可野外检测的汞分析方法。同时,汞的毒性与其存在形态密切相关,因此只有对汞进行形态分析汞才能准确评价其在环境样品中的毒性以及环境行为。
环境中砷污染物的检测是一个重要的研究课题,一直备受关注。在传统的检测手段中电化学方法被广泛应用于As(Ⅲ)的检测,然而此前的大部分工作在检测过程中都无法克服来自共存重金属离子的干扰。本工作通过将X射线荧光与电促吸附结合,以实现对As(Ⅲ)有效、高选择性的检测。
磁铁矿(Fe3O4)由于具有廉价、无毒、易于回收利用等优点成为吸附剂材料和非均相Fenton催化剂的研究热点[1,2]。通过形貌控制、与其它材料复合等方法可以有效地提高其吸附和催化性能[3,4]。本文采用一步水热法合成了具有不同Fe/Ce比的Fe3O4/CeCO3OH复合物[5],相比于单一组分的Fe3O4和CeCO3OH,铁铈复合物的吸附性能得到了很大提高。
Due to ecological and environmental importance,removing organic dyes with high toxicity and hard degradation from the wastewater has become a hot research topic.Furthermore,considering sustainable dev