Journal of Atomic, Molecular, Condensate and Nano Physics最新文献

Comparative DFT Study of Parallel and Antiparallel Conformation of 5CB and 6CB Liquid Crystal Dimers 5CB和6CB液晶二聚体平行和反平行构象的DFT比较研究

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2020-04-30 DOI: 10.26713/JAMCNP.V7I1.1391

Shivani Chaudhary, Narinder Kumar, Devesh Kumar

{"title":"Comparative DFT Study of Parallel and Antiparallel Conformation of 5CB and 6CB Liquid Crystal Dimers","authors":"Shivani Chaudhary, Narinder Kumar, Devesh Kumar","doi":"10.26713/JAMCNP.V7I1.1391","DOIUrl":"https://doi.org/10.26713/JAMCNP.V7I1.1391","url":null,"abstract":"An investigation of the interaction of 5CB and 6CB liquid crystals along with their dimer configurations in different conformations. The total energy, thermal energy, HOMO-LUMO Gap, dipole moment, polarizability, constant volume heat capacity, entropy, zero-point energy (ZPE), and enthalpy of the different configurations of 5CB and 6CB liquid crystal dimers are affected during the molecular interaction. The different interaction properties of 5CB, 6CB, and 5CB-6CB dimers studied in parallel and antiparallel conformation with the help of density functional theory method lc-blyp by NWChem software package. The 5CB and 6CB liquid crystal dimers have the least dipole moment and negative entropy in the antiparallel conformation. The cross conformation of 5CB liquid crystal dimer (5CB-5CB) has the least isotropic polarizability; however, the parallel conformation of 5CB liquid crystal dimer has the highest isotropic polarizability. The isotropic polarizability is minimum in the antiparallel conformation of 6CB liquid crystal dimer (6CB-6CB), while isotropic polarizability is maximum in the parallel conformation of 6CB liquid crystal dimer. The 5CB liquid crystal dimer and 6CB liquid crystal dimer have minimum negative interaction energy in the antiparallel conformation, but 5CB-6CB liquid crystal dimer has positive interaction energy for all the possible conformations.","PeriodicalId":239838,"journal":{"name":"Journal of Atomic, Molecular, Condensate and Nano Physics","volume":"447 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122150507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Resonance States of Hadronic Three-Body Ions: Stabilization Method 强子三体离子的共振态:稳定方法

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2020-04-30 DOI: 10.26713/JAMCNP.V7I1.1389

Sirshak Dutta, J. Saha, S. Bhattacharyya, T. K. Mukherjee

引用次数: 0

Appearance of Conducting Behavior in a One Dimensional Nano Resistor Identical to a Semiconductor Diode 与半导体二极管相同的一维纳米电阻器中导电行为的外观

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2020-04-30 DOI: 10.26713/JAMCNP.V7I1.1392

M. Ansari, M. Rafat, A. Almohammedi, M. Husain

{"title":"Appearance of Conducting Behavior in a One Dimensional Nano Resistor Identical to a Semiconductor Diode","authors":"M. Ansari, M. Rafat, A. Almohammedi, M. Husain","doi":"10.26713/JAMCNP.V7I1.1392","DOIUrl":"https://doi.org/10.26713/JAMCNP.V7I1.1392","url":null,"abstract":"The present work deals with the simulation of electronic transport through a single dimensional carbon atoms chain device coupled to Graphene nanoribbons (GNR) electrodes. In order to observe electron transport in a more specific manner, applied voltage is regulated across an eight atoms long carbon chain resistor sandwiched between two identical semi-infinite semiconducting Armchair Graphene nanoribbon (AGNR) electrodes. The entire device is 2.06nm in length consisting of a 0.93nm long monoatomic carbon chain with eight carbon atoms coupled with two 1.13nm wide 7-AGNR electrodes. Nonequilibrium green’s function (NEGF) technique coupled with density functional theory (DFT) generally used to simulate electronic transport in such systems is employed. The experimental realization of stable carbon chain and 7-AGNR observed in past studies motivated us to link these two experimentally obtained carbon based materials and construct a device in order to investigate electron transport properties theoretically. Meanwhile, the continuous advancement in nanotechnology realization of such devices experimentally may be anticipated in near future, with which the authenticity of the present and other similar reported simulated results may be validated. In this device the current is calculated as a function of potential difference within the 0.0-2.5V range. The I-V curve exhibits a nonconducting region upto 0.81V, followed by steep rise in current magnitude to a maximum value 13.0 ¹A as in semiconductor diodes, involving non-linear characteristic curve displaying a sharp negative differential resistance (NDR) pattern, which is the main focus of our study. Nano devices displaying such unusual I/V characteristics have been considered for developing application oriented futuristic miniaturized devices.","PeriodicalId":239838,"journal":{"name":"Journal of Atomic, Molecular, Condensate and Nano Physics","volume":"376 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115476110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

The Multi-configuration Dirac-Hartree-Fock Calculations for Cs VII c7的多构型Dirac-Hartree-Fock计算

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2020-04-30 DOI: 10.26713/JAMCNP.V7I1.1364

A. Wajid, A. Husain, S. Jabeen, A. Tauheed

引用次数: 1

On the Structural, Optical and Electrical Characterization of Zinc Oxide and Aluminium doped Zinc Oxide for Optoelectronic Applications 氧化锌及铝掺杂氧化锌光电应用的结构、光学和电学表征

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2020-04-30 DOI: 10.26713/JAMCNP.V7I1.1368

A. Oluwaseun, Akinlade Johnson Adetunji, Busari Debora Ibironke, Adedeji Olufunke Lydia, I. T. Bello

{"title":"On the Structural, Optical and Electrical Characterization of Zinc Oxide and Aluminium doped Zinc Oxide for Optoelectronic Applications","authors":"A. Oluwaseun, Akinlade Johnson Adetunji, Busari Debora Ibironke, Adedeji Olufunke Lydia, I. T. Bello","doi":"10.26713/JAMCNP.V7I1.1368","DOIUrl":"https://doi.org/10.26713/JAMCNP.V7I1.1368","url":null,"abstract":"Zinc Oxide (ZnO) and Aluminium doped Zinc Oxide (AZO) thin films are deposited on the glass slides by sol-gel spin coating technique. Zinc acetate dehydrate, 2 methoxyethanol, and diethanolamine are respectively used as a precursor, solvent, and stabilizer. Aluminium nitrate nonahydrate was used as the dopant source to obtain the atomic percentage of the dopant of 2%, 4%, 6% and 8%. The structural, optical, and electrical properties of the films were investigated using X-ray Diffraction (XRD), UV-visible spectrophotometry, and a Four-point probe technique respectively. The results from structural analyses show that the films are polycrystalline with a hexagonal wurtzite structure and a preferential orientation alongside the (c)-axis. The value obtained for the unit cell (a=3.020) A and (c= 5.108) A are in line with the reported literature. The transmittance of the films was observed within the visible region of the spectrum and the optical bandgap of the un-doped ZnO was established to be around 4.11 eV. However, the optical bandgap of the AZO films (4 and 6 at %) marginally decreases with doping concentration, which may be ascribed to the shrinkage of band effect due to the increase in carrier concentration. The lowest resistivity of (3.53times {10}^{-3},Omega) cm was observed for the doping concentration of 2% of Al. From the results, it was established that as the doping concentration increases, the thicknesses of the thin films were increased. Likewise, the increase in doping leads to a better uniformly distributed absorption spectra of the deposited AZO thin films.","PeriodicalId":239838,"journal":{"name":"Journal of Atomic, Molecular, Condensate and Nano Physics","volume":"43 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129740951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

First Principle Investigation of Interlayer Interaction, Stacking Order and Layer Number Dependent Structural and Electronic Properties of Multi-Layered Boron Nitride (BN) 多层氮化硼(BN)层间相互作用、层序和层数相关结构和电子性质的第一性原理研究

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2020-03-24 DOI: 10.26713/JAMCNP.V7I1.1360

Sintayehu Mekonnen Hailemariam

{"title":"First Principle Investigation of Interlayer Interaction, Stacking Order and Layer Number Dependent Structural and Electronic Properties of Multi-Layered Boron Nitride (BN)","authors":"Sintayehu Mekonnen Hailemariam","doi":"10.26713/JAMCNP.V7I1.1360","DOIUrl":"https://doi.org/10.26713/JAMCNP.V7I1.1360","url":null,"abstract":"Layered Boron-Nitride (BN) consist of covalent in-plane bonding with van der Waals (vdW) interlayer interactions between layers. In this study, stacking order, interlayer-interaction and layer number dependent structural and electronic properties of multi-layered BN were studied using Density Functional Theory (DFT). The lattice constant, equilibrium interlayer distance and energy band structures for different interlayer distances and the number of layers were computed. The calculated result indicates that interlayer interaction and stacking order in a multi-layer limit could impact on its structural and electronic properties. In addition to this, the calculated energy band structure for the increasing number of layers indicates that as the number of layers increases the bandgap decreases. However, the nature of the bandgap remains direct. Moreover, the Partial Density of State (PDOS) analysis reveals that many contributions of states in the vicinity of Fermi level derived from Boron p-orbital followed by nitrogen p-orbital. The findings are bases for experimentalist to control structural and electronic properties of layered materials by manipulating its stacking patterns and layer numbers.","PeriodicalId":239838,"journal":{"name":"Journal of Atomic, Molecular, Condensate and Nano Physics","volume":"9 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"125207898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electron Injection for Direct Acceleration by A Gaussian Laser Field Under the Influence of Azimuth Magnetic Field 方位磁场影响下高斯激光场直接加速的电子注入

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2019-12-31 DOI: 10.26713/jamcnp.v6i3.1320

Ravindra Singh, Sandeep, Jaspreet Kaur

引用次数: 0

Simultaneous Effects of Hydrostatic Pressure and External Electric Field on the Energy Spectra of Two Donors in a Strained Zinc Blende GaN/AlGaN Quantum Dot 静水压力和外加电场对应变锌闪锌矿GaN/AlGaN量子点中两个供体能谱的同时影响

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2019-08-02 DOI: 10.26713/JAMCNP.V6I2.1242

D. Prasanna, P. Elangovan

引用次数: 0

Electron Acceleration by a Chirped Short Intense Laser Pulse in Presence of an External Axial Magnetic Field in Vacuum With Different Phase Values 啁啾短强激光脉冲在不同相位值的真空外轴向磁场作用下的电子加速

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2019-08-02 DOI: 10.26713/JAMCNP.V6I2.1279

R. P. Singh, Sandeep, Jaspreet Kaur

引用次数: 0

Screening Constant by Unit Nuclear Charge Photoionization of Rb(^{2+}) Ions Rb (^{2+})离子单位核电荷光离筛选常数

Journal of Atomic, Molecular, Condensate and Nano Physics Pub Date : 2019-08-02 DOI: 10.26713/JAMCNP.V6I2.1268

I. Sakho

引用次数: 2