Nanodesign, Technology, and Computer Simulations最新文献_第4页

Modeling of electronic and spin structure of single NV centers in nanostructured diamond: influence of nanodiamond surface 纳米结构金刚石中单NV中心的电子和自旋结构建模:纳米金刚石表面的影响

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836169

V. Pushkarchuk, A. Nizovtsev, A. Pushkarchuk, A. Filonov, V. Borisenko, S. Kuten, S. Kilin

{"title":"Modeling of electronic and spin structure of single NV centers in nanostructured diamond: influence of nanodiamond surface","authors":"V. Pushkarchuk, A. Nizovtsev, A. Pushkarchuk, A. Filonov, V. Borisenko, S. Kuten, S. Kilin","doi":"10.1117/12.836169","DOIUrl":"https://doi.org/10.1117/12.836169","url":null,"abstract":"Modeling of atomic structure and distribution of spin density for the NV center formed close to the surface (111) of nano-diamond has been carried out using quantum-chemical PM3 and DFT methods. The case is considered where the nitrogen atom of NV center is located in the near-surface atomic layer of a face (111). The relaxation of surface atoms relative to the initial position results in N atom to be shifted from the cluster center parallel to the <111> direction by 0.16Å, and C atoms belonging to the surface layer are also shifted parallel to the <111> direction to the center by 0.18Å. As this takes place, C-C and C-N distances between relaxed atoms decrease and a graphite-like structure is formed on a (111) crystal face. In the structure, the N atom and C atoms nearest to it lay practically in the same plane. The formed CN bond can be considered as one-and-a-half bond. It has been found that unlike the NV center in bulk diamond for which the spin density is located mainly on the carbon atoms, being nearest neighbors to the vacancy of the NV center, in the case of the NV center located in immediate proximity to the surface, there is a redistribution of spin density resulting in its major allocation in three C atoms, the nearest neighbors to the N atom, that form the first atomic layer of a surface (111) of nano-crystal.","PeriodicalId":117315,"journal":{"name":"Nanodesign, Technology, and Computer Simulations","volume":"104 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124678446","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

The combined influence of low-flux electrons irradiation and weak magnetic field on silicon microhardness 低通量电子辐照和弱磁场对硅显微硬度的综合影响

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836914

Y. Golovin, A. Dmitrievskiy, N. Efremova, V. M. Vasyukov

引用次数: 0

Modeling of defects in wide-gap semiconductors using cluster approach 基于簇法的宽间隙半导体缺陷建模

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.837009

A. Gurskii

{"title":"Modeling of defects in wide-gap semiconductors using cluster approach","authors":"A. Gurskii","doi":"10.1117/12.837009","DOIUrl":"https://doi.org/10.1117/12.837009","url":null,"abstract":"Recent work on modeling of spatial configuration of native and impurity defects in wide-band gap semiconductors such as ZnSe and GaN was reviewed. The calculations were performed by semi-empirical and non-empirical SCF MO LCAO method in the frame of the cluster approach, with full energetic optimization of the spatial atomic configurations. In ZnSe, the calculations allowed to rule out some spatial configurations of nitrogen-related defects discussed in the literature. A metastable behavior of nitrogen-related defects was predicted, and the correlation of the results of modeling with transformation of excitonic photoluminescence spectra after annealing was observed. For wurtzite type GaN, incorporation of Si in GaN lattice sites on Ga place leads to the lattice relaxation including an increase of the c lattice parameter with simultaneous decrease of the a parameter. The result is the reduction of compressive strain in GaN grown on sapphire, in accordance with the data of reflection spectra, or the increase of tensile strain in GaN/Si, in accordance with the literature data. In GaN, calculated spatial configurations showed both anisotropic and isotropic type of lattice relaxation, depending on the nature of impurity. The importance of defect modeling in heteroepitaxial heterostructures taking into account lattice mismatch strain is discussed.","PeriodicalId":117315,"journal":{"name":"Nanodesign, Technology, and Computer Simulations","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121612943","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

Nanoporous alumina films for display devices 显示器件用纳米多孔氧化铝薄膜

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836976

V. Sokol, S. Gaponenko, V. Yakovtseva, G. Litvinovich, S. Prislopsky, A. Lutich

引用次数: 3

Modeling of the process of superhydrophobic surface formation 超疏水表面形成过程的建模

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.837073

G. B. Lisovskaya, S. Chizhik, A. Salamianski, V. Agabekov, G. Zhavnerko

引用次数: 3

On the nature of void swelling 论空洞膨胀的性质

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836492

A. Melker

引用次数: 1

Molecular dynamics simulation of mechanical properties of carbon nanotubes and their contact interaction with substrate 碳纳米管力学性能及其与衬底接触相互作用的分子动力学模拟

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836153

V. Barkaline, A. S. Chashynski, S. Chizhik

引用次数: 0

Variations of attractors and wavelet spectra of the immunofluorescence distributions for women in the pregnant period 妊娠期妇女免疫荧光分布的吸引子和小波谱变化

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836455

N. Galich

{"title":"Variations of attractors and wavelet spectra of the immunofluorescence distributions for women in the pregnant period","authors":"N. Galich","doi":"10.1117/12.836455","DOIUrl":"https://doi.org/10.1117/12.836455","url":null,"abstract":"Communication contains the description of the immunology data treatment. New nonlinear methods of immunofluorescence statistical analysis of peripheral blood neutrophils have been developed. We used technology of respiratory burst reaction of DNA fluorescence in the neutrophils cells nuclei due to oxidative activity. The histograms of photon count statistics the radiant neutrophils populations' in flow cytometry experiments are considered. Distributions of the fluorescence flashes frequency as functions of the fluorescence intensity are analyzed. Statistic peculiarities of histograms set for women in the pregnant period allow dividing all histograms on the three classes. The classification is based on three different types of smoothing and long-range scale averaged immunofluorescence distributions, their bifurcation and wavelet spectra. Heterogeneity peculiarities of long-range scale immunofluorescence distributions and peculiarities of wavelet spectra allow dividing all histograms on three groups. First histograms group belongs to healthy donors. Two other groups belong to donors with autoimmune and inflammatory diseases. Some of the illnesses are not diagnosed by standards biochemical methods. Medical standards and statistical data of the immunofluorescence histograms for identifications of health and illnesses are interconnected. Peculiarities of immunofluorescence for women in pregnant period are classified. Health or illness criteria are connected with statistics features of immunofluorescence histograms. Neutrophils populations' fluorescence presents the sensitive clear indicator of health status.","PeriodicalId":117315,"journal":{"name":"Nanodesign, Technology, and Computer Simulations","volume":"94 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2008-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131107043","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

Simulation of electromagnetic radiation passing through liquid-containing nanostructured materials 电磁辐射通过含液纳米结构材料的模拟

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836443

N. Kolbun, T. Borbotko, Alexander Kazeka, A. Proudnik, L. Lynkou

引用次数: 3

Molecular dynamics simulation of carbon nanotube structural transformations under heating 加热条件下碳纳米管结构转变的分子动力学模拟

Nanodesign, Technology, and Computer Simulations Pub Date : 2008-07-11 DOI: 10.1117/12.836981

M. Britch, K. Dobrego, L. Krasovskaya

引用次数: 0