| 无限长掺杂Zn棱柱型硅纳米管的理论研究 |
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| 引用本文： | 李英.无限长掺杂Zn棱柱型硅纳米管的理论研究[J].商洛学院学报,2011,25(4). |
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| 作者姓名： | 李英 |
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| 作者单位： | 商洛学院物理与电子信息工程系,陕西商洛,726000 |
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| 基金项目： | 陕西省教育厅科研基金项目(09JK417) |
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| 摘 要： | 运用密度泛函方法在(U)B3LYP/LanL2DZ水平上研究了无限长四棱柱、五棱柱和六棱柱型掺杂锌的硅纳米管的几何结构、电荷布局、能级和电偶极矩。计算结果表明,无限长四、六棱柱型Zn-Si纳米管的最低能结构均保持着基本的管状结构,五棱柱型的则畸变严重。五棱柱和六棱柱型Zn-Si纳米管的最低能结构的电子自旋多重态都为五重态,而四棱柱的为单重态。五棱柱型Zn-Si纳米管是这三种纳米管中热力学稳定性最强的。四、六棱柱型Zn-Si纳米管中电子从硅原子转向Zn原子,Zn原子充当电荷的受体,出现了电子反转现象。五棱柱型Zn-Si纳米管电子的转移方向比较复杂,Zn原子的位置不同,充当不同的电荷角色。两边的Zn原子是电荷的施体,而中间的则充当了电荷的受体。无限长掺杂Zn的五棱柱型硅纳米管的HOMO-LUMO能隙比较大,它的化学稳定性比较强。这三种纳米管呈半导体型。虽然这三种纳米管是极性的,但是五棱柱型的极性很弱。
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| 关 键 词： | 密度泛函理论 棱柱型掺杂锌硅纳米管 几何结构 HOMO-LUMO能隙 电偶极矩 |
A Density Functional Investigation of Prismy Silicon Nanotube Boped with Zincum Atoms |
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| LI Ying.A Density Functional Investigation of Prismy Silicon Nanotube Boped with Zincum Atoms[J].Journal of Shangluo University,2011,25(4). |
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| Authors: | LI Ying |
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| Institution: | LI Ying(Department of Physics & Electronics and Information Engineering,Shangluo University,Shangluo,Shaanxi 726000) |
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| Abstract: | The geometric structures,charge population,HOMO-LUMO gap and electric dipole moment of the quadrangular,pentagonal and hexagonal prism-silicon nanotube doped with zincum atoms are investigated computationally by density functional method at the(U)B3LYP/ LanL2DZ level.The results calculated indicate that the structure of the lowest-energy of the quadrangular and hexagonal prism-Zn-Si nanotube keep the similar framework of the tube,but the pentagonal prism-Zn-Si nanotube distorted seriously.The spin configura... |
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| Keywords: | density functional theory prismy silicon nanotube doped with Zn atoms HOMO-LUMO gap electric dipole moment |
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