Control of the motion of nanoelectromechanical systems based on carbon nanotubes by electric fields

A new method is proposed for controlling the motion of nanoelectromechanical systems based on carbon nanotubes. In this method, a single-walled nanotube acquires an electric dipole moment owing to the chemical adsorption of atoms or molecules at open ends of the nanotube. The electric dipole moments of carbon nanotubes with chemically modified ends are calculated by the molecular orbital method. These nanotubes can be set in motion under the effect of a nonuniform electric field. The possibility of controlling the motion of nanoelectromechanical systems with the proposed method is demonstrated using a nanotube-based gigahertz oscillator as an example. The operating characteristics of the gigahertz oscillator are analyzed, and its operation is simulated by the molecular dynamics method. The controlling parameters and characteristics corresponding to the controlled operating conditions at a constant frequency for the system under investigation are determined.     

强外电场作用下BF分子结构和激发特性

采用密度泛函(DFT)方法LSDA在6-311++G(d,p)基组水平上优化得到了分子轴方向不同电场(-0.03～0.05a.u.)作用下,BF分子的基态结构参数、电偶极矩μ、电荷分布、HOMO能级、LUMO能级等。在优化构型下,用同样的基组采用杂化CIS-DFT方法(CIS-LSDA)研究了同样外电场条件下对BF分子的激发能和振子强度的影响。结果表明:随着电场的增加,分子结构与外电场有着强烈的依赖关系,且对电场方向的依赖呈现非对称性。分子总能量先增大后减小,电偶极矩μ先增大,后减小,最后不断增大。电场对振子强度的影响比较复杂,有的增大有的减小,表明电子跃迁光谱强度受外场影响。     

强外电场作用下二甲基硅酮的分子结构和激发态

采用密度泛函(DFT)方法B3P86在6 311++G(d,p)基组水平上优化得到了分子轴方向不同电偶极 场(-0.04～0.04a.u.)作用下,二甲基硅酮的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下 用同样的基组采用杂化CIS DFT方法(CIS B3P86)研究了同样外电场条件下对二甲基硅酮的激发能和振子强度 的影响.计算结果表明,分子几何构型与电场大小和方向呈现强烈的依赖,正向电场下基态偶极矩随电场强度线 性增加,分子总能量降低,当反向电场大于0.03a.u.时,偶极距方向改变,总能量增加;激发能随电场增加急剧减 小,且对电场方向的依赖呈现出不对称性,满足Grozema关系.电场对振子强度的影响比较复杂,但仍满足跃迁选 择定则.     

二氢化钚分子激发态结构的外场效应

采用密度泛函(DFT)方法B3LYP/Gen，在Pu为SDD基组、H为6-311++G^**基组水平上优化得到了分子轴方向不同电偶极场(-0.005—0.005a.u.)作用下，二氢化钚的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下用同样的基组采用含时密度泛函(TDDFT)方法(TD-B3LYP)研究了同样外电场条件下对二氢化钚的激发能和振子强度的影响.计算结果表明，分子几何构型与电场大小和方向呈现较强的依赖，电场强度增加基态偶极矩随电场强度线性增加，H-Pu-H的角度线性减小，分子总能量线性减小；激发能随电场强度增加而减小，且对电场方向的依赖呈现近似对称性，满足Grozema关系.电场对振子强度的影响比较复杂，但仍满足跃迁选择定则. 关键词： 二氢化钚 激发态 电偶极场 TD-DFT     

一种平行栅碳纳米管阵列阴极的场发射特性研究

建立一种平行栅碳纳米管阵列阴极,利用悬浮球模型和镜像电荷法进行计算,给出碳纳米管顶端表面电场与电场增强因子的解析式. 在此基础上,进一步分析器件各类参数以及接触电阻对阴极电子发射性能的影响. 分析表明,碳纳米管间距大约为2倍碳纳米管高度时阵列阴极的分布密度最佳,靠边缘部位的碳纳米管发射电子能力比其中心部位的大;除碳纳米管的长径比之外,栅极宽度和栅极间距也对电场增强因子有一定作用;接触电阻的存在大幅度降低碳纳米管顶端表面电场与发射电流,而接触电阻高于800 kΩ时,器件对阳极驱动电压的要求更高. 关键词： 平行栅碳纳米管阵列 悬浮球 场增强因子 接触电阻     

一种平行背栅极碳纳米管阵列的场增强因子计算

建立一种平行背栅极碳纳米管阵列阴极,基于电场叠加原理,利用镜像电荷法对其进行计算,给出碳纳米管顶端表面电场增强因子。在此基础上,进一步分析器件各类参数对电场增强因子的影响。分析表明,碳纳米管阵列阴极具有最佳阵列密度,其对应碳纳米管间距大约为碳纳米管高度的两倍,靠阴极阵列边缘部位的碳纳米管发射电子能力比其中心部位的大。除了碳纳米管的长径比之外,栅极宽度、栅极厚度和栅极间距等也对电场增强因子有一定的影响:栅极越宽,场增强因子越大;而栅极厚度、栅极间距越大,场增强因子就越小。     

(ZnSe)_(12)在外电场下的基态性质和激发特性研究

以SBKJC为基组,采用密度泛函PBE0方法研究了不同外电场(0-0.030 a.u.)对(ZnSe)_(12)的基态几何结构、电荷分布、能量、电偶极矩、能隙、最小振动频率的影响;继而采用含时的TD-PBE0方法研究了(ZnSe)_(12)在外电场下的激发特性,并模拟了紫外-可见光谱.研究结果表明:外电场的加入导致分子对称性降低,当电场从0 a.u.变化到0.030 a.u.时,偶极矩逐渐增加,体系总能量、最小谐振频率和能隙一直减小.外电场对(ZnSe)_(12)的激发特性影响较大,随着电场的增加,紫外-可见光谱发生红移,同时对振子强度有很大影响,原来振子强度不为零的激发态变弱或成为禁阻跃迁,而原来振子强度很弱或禁阻的激发态变得很强.可以通过改变外电场来改变(ZnSe)_(12)的基态性质,以及控制(ZnSe)_(12)的吸收和发光特性.     

Microscopic model of the optical absorption of carbon nanotubes functionalized with molecular spiropyran photoswitches

The adsorption of molecules to the surface of carbon nanostructures opens a new field of hybrid systems with distinct and controllable properties. We present a microscopic study of the optical absorption in carbon nanotubes functionalized with molecular spiropyran photoswitches. The switching process induces a change in the dipole moment leading to a significant coupling to the charge carriers in the nanotube. As a result, the absorption spectra of functionalized tubes reveal a considerable redshift of transition energies depending on the switching state of the spiropyran molecule. Our results suggest that carbon nanotubes are excellent substrates for the optical readout of spiropyran-based molecular switches. The gained insights can be applied to other noncovalently functionalized one-dimensional nanostructures in an externally induced dipole field.     

氯乙烯在外电场下的激发态结构研究

采用密度泛函B3P86方法在6-311G基组上优化了不同外电场作用下氯乙烯分子的基态几何结构、电偶极矩和分子的总能量,然后利用杂化CIS-DFT方法(CIS-B3P86)在相同基组下探讨了无电场时氯乙烯分子前9个激发态的激发能、波长和振子强度和外电场对氯乙烯分子激发态的影响规律.结果表明,分子的几何构型与外电场大小有着强烈的依赖关系.随着外电场的增大,分子总能量先增大后减小,电偶极矩μ先减小后增大.激发能随电场增加快速减小,表明在外电场作用下,氯乙烯分子易于激发和离解.激发态波长随电场的增大而不断增大,且其电子跃迁光谱都集中在紫外区.     

外电场作用下乙酸乙烯酯的分子结构和激发态

采用密度泛函B3LYP方法在6-31G(d)基组水平上,计算了乙酸乙烯酯分子在不同外电场(0.000 a.u.~0.030 a.u.)作用下的基态几何结构、电偶极距、电荷分布及分子总能量,然后利用杂化CIS-DFT方法在相同基组下研究了外电场对乙酸乙烯酯分子前8个激发态的激发能、波长和振子强度的影响.结果表明,分子的几何结构、电荷分布与外电场的大小呈现强烈的依赖关系.随着外电场的不断增加,分子的总能量逐渐减小,偶极距逐渐增大,激发能随电场的增加总体上呈减小的趋势,表明在外电场作用下,乙酸乙烯酯分子易于激发,激发态波长随电场的增加总体上呈增大的趋势,且电子跃迁光谱都集中在紫外区.     

Local control of electric current driven shell etching of multiwalled carbon nanotubes

We report on a novel method for local control of shell engineering in multiwalled carbon nanotubes (MWNTs) using Joule-heating induced electric breakdown. By modulating the heat dissipation along a nanotube, we can confine its thinning and shell breakdown to occur within localized regions of peak temperatures, which are distributed over one-half of the NT length. The modulation is achieved by using suitably designed nanomachined heat sinks with different degrees of thermal coupling at different parts of a current-carrying nanotube. The location of electric breakdown occurs precisely at the regions of high temperatures predicted by the classical finite-element model of Joule heating in the MWNT. The experiments herein provide new insight into the electric breakdown mechanism and prove unambiguously that shell removal occurs due to thermal stress, underpinning the diffusive nature of MWNTs. The method demonstrated here has the potential to be a powerful tool in realizing MWNT bearings with complex architectures for use in integrated nanoelectromechanical systems (NEMS). In addition, the breakdown current and power in the nanotubes are significantly higher than those observed in nanotubes without heat removal via additional heat sinks. This indicates future avenues for enhancing the performance of MWNTs in electrical interconnect and nanoelectronic applications. PACS  73.63.Fg; 65.80.+n     

外场下丙烯酸甲酯的激发特性研究

采用密度泛函B3LYP方法在6-311+ +G* *基组上优化了不同外电场作用下丙烯酸甲酯分子的基态几何结构、电偶极矩和分子的总能量,并且分析了分子的HOMO-3到LUMO+3轨道的能量变化,然后利用杂化CIS-DFT方法(CIS-B3LYP)在相同基组下探讨了无电场时丙烯酸甲酯分子前9个激发态的激发能、波长和振子强度和外电场对丙烯酸甲酯分子激发态的影响规律.结果表明,分子的几何构型与外电场大小有着较强的依赖关系.随着外电场的增大,分子总能量先增大后减小,电偶极矩μ先减小后增大,激发能随电场 关键词： 丙烯酸甲酯 外电场 振子强度 激发能     

Molecular-dynamics simulations of carbon nanotubes as gigahertz oscillators

Recently, Zheng and Jiang [Phys. Rev. Lett. 88, 045503 (2002)]] have proposed that multiwalled carbon nanotubes could be the basis for a new generation of nano-oscillators in the several gigahertz range. In this Letter, we present the first molecular dynamics simulation for these systems. Different nanotube types were considered in order to verify the reliability of such devices as gigahertz oscillators. Our results show that these nano-oscillators are dynamically stable when the radii difference values between inner and outer tubes are of approximately 3.4 A. Frequencies as large as 38 GHz were observed, and the calculated force values are in good agreement with recent experimental investigations.     

The Klein-Gordon and the Dirac Oscillators in a Noncommutative Space

We study the Dirac and the Klein-Gordon oscillators in a noncommutative space. It is shown that the Klein-Gordon oscillator in a noncommutative space has a similar behaviour to the dynamics ofa particle in a commutative space and in a constant magnetic field. The Dirac oscillator in a noncommutative space has a similar equation to the equation of motion for a relativistic fermion in a commutative space and in a magnetic field, however a new exotic term appears, which implies that a charged fermion in a noncommutative space has an electric dipole moment.     

The Klein-Gordon and the Dirac Oscillators in a Noncommutative Space

We study the Dirac and the Klein-Gordon oscillators in a noncommutative space. It is shown that the Klein-Gordon oscillator in a noncommutative space has a similar behaviour to the dynamics of a particle in a commutative space and in a constant magnetic field. The Dirac oscillator in a noncommutative space has a similar equation to the equation of motion for a relativistic fermion in a commutative space and in a magnetic field, however a new exotic term appears, which implies that a charged fermion in a noncommutative space has an electric dipole moment.     

Vibrational analysis of double-walled carbon nanotubes with inner and outer nanotubes of different lengths

In this study, the Euler-Bernoulli beam model is used to analyze the resonant vibration of double-walled carbon nanotubes (DWCNTs) with inner and outer nanotubes of different lengths. The resonant properties of DWCNTs with different inner and outer nanotube lengths are investigated in detail using this theoretical approach. The resonant vibration is significantly affected by the vibrational modes of the DWCNTs, and by the lengths of the inner and outer nanotubes. For an inner or outer nanotube of constant length, the vibrational frequencies of the DWCNTs increase initially and then decrease as the length of another nanotube increases. A design for nanoelectromechanical devices that operate at various frequencies can be realized by controlling the length of the inner and outer nanotubes of DWCNTs. This investigation may be helpful in applications of carbon nanotubes such as high frequency oscillators, dynamic mechanical analysis and mechanical sensors.     

外电场作用下苯乙烯分子结构和电子光谱

采用密度泛函B3P86方法在6-311G基组水平上优化得到了在不同外电场(0—0.05a.u.)作用下,苯乙烯分子的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下利用杂化CIS-DFT方法(CIS-B3P86)研究了同样外电场条件下对苯乙烯的激发能和振子强度的影响.计算结果表明,分子几何构型与电场大小呈现强烈的依赖关系,分子偶极矩随电场的增加而增大.分子总能量随着电场增加而降低.激发能随电场增加快速减小,表明在电场作用下,分子易于激发和解离. 关键词： 苯乙烯 电场 激发态 杂化CIS-DFT     

硼球烯B_(40)在外电场下的基态性质和光谱特性

以6-31G*为基组,采用密度泛函PBE0方法研究了不同外电场(0—0.060 a.u.)对硼球烯B_(40)的基态几何结构、电荷分布、能量、电偶极矩、能隙、红外及拉曼光谱特性的影响;继而采用含时的TD-PBE0方法研究了硼球烯B_(40)在外电场下的电子光谱.研究结果表明:外电场的加入导致分子对称性降低,当电场从0 a.u.变化到0.060 a.u.时,偶极矩逐渐增加,体系总能量和能隙一直减小;外电场的加入将改变红外和拉曼光谱特征,如谐振频率的移动以及红外和拉曼峰的增强或减弱;外电场对硼球烯B_(40)的电子光谱影响较大,当电场从0 a.u.变化到0.060 a.u.时,电子光谱发生红移,同时对振子强度有很大影响,原来振子强度最强的激发态变弱或成为禁阻跃迁,而原来振子强度很弱或禁阻的激发态变得最强.可以通过改变外电场来改变B_(40)的基态性质,以及控制B_(40)的光谱特性.     

碳纳米管阵列水渗透性质的研究

碳纳米管阵列组成的碳纳米管分子膜在生物学分子器件等方面有重要应用. 本文利用分子动力学方法计算研究水分子对(11, 11)碳纳米管阵列的渗透过程. 结果发现, 只有当阵列间隙面积大于57.91 Ų时, 水分子才能进入阵列间隙中, 并揭示了碳管内部、阵列间隙内水分子结构随相邻碳管间距变化的演化趋势以及管内外水分子电偶极矩的分布特性.