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利用密度泛函理论研究了H2分子在Li掺杂Al7C+团簇上的吸附.对于Al7C+团簇,H2分子的吸附能仅为-0.017eV,掺杂Li原子到Al7C+团簇可以明显增强对H2分子的吸附.吸附一个H2分子时吸附能可以达到-0.151eV,吸附四个H2分子的平均吸附能为-0.073eV.根据自然键轨道分析,电荷从Li原子向Al7C+团簇转移,带正电的Li离子极化H2分子并且增强了H2分子与Al7CLi+团簇之间的相互作用. 相似文献
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用第一性原理方法系统地研究硫化锌纳米管的稳定性、电子性质和掺杂磁性质.比较三种纳米管的稳定性.研究表明,六边形截面的双壁管的稳定性最高,相同截面的单壁管稳定性次之,而圆截面的之字形和扶手椅纳米管稳定性最低.电子能带结构计算表明它们都是直接带隙半导体.纳米管表面氢吸附后,六边形截面的单壁管转变为间接带隙半导体.研究了磁性原子掺杂六边形截面管的磁性质.发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是一个放热反应.纳米管的总磁矩等于掺杂的磁性原子的磁矩.这些单掺杂纳米管在可调磁的新材料方面有潜在的应用价值. 相似文献
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基于第一性原理方法,研究了单层本征磷砷AsP和过渡金属钯(Pd)掺杂磷砷AsP的结构,并对比研究了本征和掺杂后的AsP吸附甲醛(HCHO)和一氧化碳(CO)气体分子的稳定性、能带结构、态密度以及电荷差分密度。研究结果表明:经Pd掺杂后AsP由半导体转变为导体;本征AsP吸附一氧化碳最稳定的位置为P-As键顶上,吸附甲醛最稳定的位置为P原子顶上;本征吸附时气体分子与基底之间的距离在3 Å左右,气体分子与基底之间未形成化学键。过渡金属Pd原子掺杂AsP后形成两种结构,分别为Pd原子替换超胞结构中的As原子或P原子。两种掺杂结构分别吸附一氧化碳或甲醛气体分子时,除了Pd原子替换AsP中的As原子形成的结构吸附甲醛的吸附能未明显增加外,其余掺杂结构吸附一氧化碳或甲醛的吸附能和电荷转移较本征吸附时均显著增强,吸附CO分子时,C原子与Pd原子之间形成了化学键。特别是,Pd原子替换AsP中的P原子形成的结构对一氧化碳和甲醛气体分子的吸附性能明显强于Pd原子替换AsP中的As原子所形成的结构。 相似文献
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姚利花 《原子与分子物理学报》2017,34(3):569-576
采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯及缺陷石墨烯对Na原子的吸附行为.主要研究了三种石墨烯:本征石墨烯、B掺杂的石墨烯和N掺杂的石墨烯.结果表明,与本征石墨烯相比,B掺杂的石墨烯和N掺杂的石墨烯在吸附能、电荷密度、态密度和储钠量方面表现出很大的差异.B掺杂的石墨烯对Na原子的吸附能是-1.93 e V,约为本征石墨烯对Na原子吸附能的2.7倍;与本征石墨烯相比,N掺杂的石墨烯对Na原子的吸附能明显增大.态密度计算结果表明,Na原子与B掺杂的石墨烯中的B原子发生轨道杂化,而本征石墨烯和N掺杂的石墨烯中不存在轨道杂化现象.B掺杂的石墨烯对Na原子的吸附量是3个,与本征石墨烯相比显著提高.因此,B掺杂的石墨烯有望成为一种新型的储钠材料. 相似文献
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GaN被称为第三代半导体,有着重要的应用前景.本文对其衍生的一维锯齿型纳米管进行了系统研究,重点研究了ⅢA-ⅦA主族的所有非金属原子低浓度掺杂纳米管后的化学结合特性、电子结构、输运特性及栅极电压调控效应等,并且有一些重要的发现,如:掺杂纳米管具有良好的能量与热稳定性,它们的结合能、形成能及杂质原子周围化学键的平均键长与掺杂原子的原子序数(原子半径)有密切联系;杂质原子与纳米管之间的电荷转移与它们之间的相对电负性有直接关系.更重要的是,研究发现虽然本征纳米管是半导体,但非金属原子掺杂后,纳米管的电子相具有明显的奇-偶效应,即掺杂第ⅢA,ⅤA,ⅦA族原子后,纳米管仍为半导体,而掺杂第ⅣA,ⅥA族原子后,纳米管变为金属,这些现象与孤对电子态有密切关系.对半导体材料的载流子迁移率研究发现:掺杂异质原子,能调控纳米管的空穴及电子迁移率产生1个数量级的差异,特别是较高的栅极电压能明显提高空穴及电子迁移率,如当栅极电压为18 V时,空穴迁移率相对未加电压时的情况增大了近20倍. 相似文献
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The fantastic physical properties of single-walled silicon nanotubes (SWSiNTs) under mechanical strain make them promising
materials for fabricating nanoscale electronic devices or transducers. Here we investigate the energy band and band-gap properties
of the SWSiNTs calculated from the tight-binding model approximation. The results show that the band-gap properties are very
sensitive to the deformation degree and the helicity of the SWSiNTs. The results can be employed to guide the design of nanoelectronic
devices based on silicon nanotubes. 相似文献
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Guang-cun SHAN 《Frontiers of Physics》2010,5(2):183
The fantastic physical properties of single-walled silicon nanotubes (SWSiNTs) under mechanical strain make them promising materials for fabricating nanoscale electronic devices or transducers. Here we investigate the energy band and band-gap properties of the SWSiNTs calculated from the tight-binding model approximation. The results show that the band-gap properties are very sensitive to the deformation degree and the helicity of the SWSiNTs. The results can be employed to guide the design of nanoelectronic devices based on silicon nanotubes. 相似文献
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First-principles calculations based on density functional theory are carried out to study the adsorption energy of monovacancy and deformation on an Al atom adsorbed on graphene. The bond length and Mulliken charge of an Al atom adsorbed on intrinsic and defected graphene systems are also analyzed. We find that an Al atom, sitting above the H site of intrinsic graphene, is in the most stable location. And the adsorption energy increases with increasing graphene coverage. In 1/32 Al/VC-gra and 1/8 Al/VC-gra Al—C covalent bonds are formed, and the Al—C ionic bonds are enhanced by the vacancy. For our calculations, vacancy and deformation both enhance the adsorption energy of an Al atom adsorbed on a graphene system, but vacancy is more effective. In a tensile system, a geometric distortion is induced in the adsorption structure when the tensile deformation is greater than 15%; in a compression system, the adsorption structure begins to distort from 5%. When the tensile and compressive deformations are greater than 10%, the compressive deformation is more effective than the tension deformation on an Al atom adsorbed on the graphene system. Especially, when the deformation is relatively small, a vacancy has a greater effect on the adsorption energy of an Al atom adsorbed on graphene. 相似文献
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The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function
Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are calculated.
It is found that the formation energy of the P-doped single carbon nanotubes increases with diameters; the total energy of
carbon nanotubes with the same diameter decreases as the doping rate increases. The effects of impurity position on the impurity
level are discussed. It illustrates that the position of the impurity level may depend on the C-P-C bond angle. According
to the above results, it is feasible to substitute a carbon atom with a phosphorus atom in SWCNT. It is also found that P-doped
carbon nanotubes are N type semiconductor.
Supported by the Natural Science Foundation of Fujian Province of China (Grant No. A0220001) 相似文献
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本文用第一性原理中的局域密度近似方法,计算了锯齿型单壁硅纳米管(single-walled silicon nanotubes,SWSiNTs)的能带结构、态密度、吸收谱及反射谱.计算结果表明当n=6~9时,带隙为0,该组SWSiNTs具有金属性;当n=10~21时,能带图出现带隙,该组SWSiNTs具有半导体性;当n=13~21时,该组SWSiNTs的带隙以3组手性指数为周期减小;并在吸收谱和反射谱都会在一些相似频率值附近产生峰值. 相似文献
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建立了复合材料中(镀镍)碳纳米管/镁界面原子集团模型,采用递归法计算了界面电子结构.计算表明:镀镍碳纳米管与镁形成的界面结构能、原子结合能较低,镍能够加大纳米管/基体界面结构的稳定性,促进界面结合强度的提高;在界面镍镀层中镁原子的相互作用能为正,说明镍镀层中的镁原子相互排斥,不能形成原子团簇,具有有序化倾向,形成起到强化界面作用的有序相;碳、镁原子在未镀镍碳纳米管与镁的界面格位能较高,降低界面稳定性,因而界面比较脆弱.碳纳米管镀镍后,镍使界面处镁、碳的格位能大幅降低,界面稳定性增强.
关键词:
复合材料
纳米管
电子结构
界面 相似文献
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In this article, density functional theory calculations were employed to investigate the electronic properties of (4,4) armchair
zinc oxide single-walled nanotubes (ZNONTs) under uniaxial mechanical deformations. It was found that the highest-occupied
molecular orbital and the lowest-unoccupied molecular orbital gap and the value of radial buckling will both decrease linearly
with the increase of axial strain. The elongation of the ZNONT mainly originates from the decrease and increase of two characteristic
bond angles rather than Zn–O ionic bond elongation. This mechanical behavior is very different from the uniaxial tensional
processes of carbon nanotubes and silicon carbide nanotubes formed by covalent bonds. The partial densities of states of the
Zn atom and O atom show that the unoccupied states are gradually left-shifted as ZNONT elongates from 0 to 15%. Neither Mulliken
charge nor deformation density clearly changes with the different tension strains. Bond order analysis also indicates the
bonding strength will decrease as the strain increases from 0 to 15%. 相似文献
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《中国科学:物理学 力学 天文学(英文版)》2010,(7)
In order to better understand the bonding mechanisms of the phosphorus-doped diamond films and the influences of the phosphorus-doped concentration on the diamond lattice integrity and conductivity,we calculate the electronic structures of the phosphorus-doped diamond with different phosphorus concentrations and the density of states in the phosphorus--doped diamond films with a vacant lattice site by the first principle method.The calculation results show the phosphorus atom only affects the bonds of a few atoms in its vicinity,and the conductivity increases as the doped concentration increases.Also in the diamond lattice with a total number of 64 atoms and introducing a vacancy into the non-nearest neighbor lattice site of a phosphorus atom,we have found that both the injuries of the phosphorus-doped diamond films and the N-type electron conductivity of diamond films could be improved. 相似文献
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Warren B. Jackson 《Solid State Communications》1982,44(4):477-480
Photothermal deflection spectroscopy measurements of the optical absorption for undoped and phosphorus doped a Si:H films are presented. Comparision of the energy shift of the dangling bond absorption shoulder shows that the correlation energy is between 0.25 and 0.45 eV. The singly and doubly occupied dangling silicon bonds are approximately ~1.25 eV and ~0.9 eV from the conduction band, respectively. 相似文献
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《Current Applied Physics》2018,18(1):114-121
We perform large-scale molecular dynamics simulations to delve into tensile and compressive loading of nanotubes containing {112} nanoscale twins in body-centered cubic tungsten, as a function of wall thickness, twin boundary spacing, and strain rate. Solid nanopillars without the interior hollow and/or nanotubes without the nanoscale twins are also investigated as references. Our findings demonstrate that both stress-strain response and deformation behavior of nanotwinned nanotubes and nanopillars exhibit a strong tension-compression asymmetry. The yielding of the nanotwinned nanotubes with thick walls is governed by dislocation nucleation from the twin boundary/surface intersections. With a small wall thickness, however, the failure of the nanotwinned nanotubes is dominated by crack formation and buckling under tensile and compressive loading, respectively. In addition, the strain rate effect, which is more pronounced in compressive loading than in tensile loading, increases with a decreasing twin boundary spacing. 相似文献