Localized-density-matrix method and its application to nanomaterials
نویسندگان
چکیده
The localized-density-matrix (LDM) method has been developed to calculate the excited state properties of very large systems containing thousands of atoms. It is particularly suitable for simulating the dynamic electronic processes in nanoscale materials, and has been applied to poly(p-phenylenevynelene) (PPV) aggregates and carbon nanotubes. Absorption spectra of PPVs and carbon nanotubes have been calculated and compared to the experiments.
منابع مشابه
Density Functional Theory Calculations of Functionalized Carbon Nanotubes with Metformin as Vehicles for Drug Delivery
Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...
متن کاملThe Sine-Cosine Wavelet and Its Application in the Optimal Control of Nonlinear Systems with Constraint
In this paper, an optimal control of quadratic performance index with nonlinear constrained is presented. The sine-cosine wavelet operational matrix of integration and product matrix are introduced and applied to reduce nonlinear differential equations to the nonlinear algebraic equations. Then, the Newton-Raphson method is used for solving these sets of algebraic equations. To present ability ...
متن کامل(T,S)-BASED INTERVAL-VALUED INTUITIONISTIC FUZZY COMPOSITION MATRIX AND ITS APPLICATION FOR CLUSTERING
In this paper, the notions of $(T,S)$-composition matrix and$(T,S)$-interval-valued intuitionistic fuzzy equivalence matrix areintroduced where $(T,S)$ is a dual pair of triangular module. Theyare the generalization of composition matrix and interval-valuedintuitionistic fuzzy equivalence matrix. Furthermore, theirproperties and characterizations are presented. Then a new methodbased on $tilde{...
متن کاملInfluence of Casein and Inulin on the Properties of Fish Oil Nano-emulsion
The purpose of this study is to produce an oil-in-water nano-emulsion by ultrasonication. Casein combined with inulin used as continuous phase, while dispersed phase consisted of fish oil. The size of the nano-emulsion and the pH of nano-emulsion were characterized. Ultrasound has been used for preparing emulsion by 24 KHz intensity for 120 seconds. Prepared nano-emulsion was investigated by pa...
متن کاملInfluence of Casein and Inulin on the Properties of Fish Oil Nano-emulsion
The purpose of this study is to produce an oil-in-water nano-emulsion by ultrasonication. Casein combined with inulin used as continuous phase, while dispersed phase consisted of fish oil. The size of the nano-emulsion and the pH of nano-emulsion were characterized. Ultrasound has been used for preparing emulsion by 24 KHz intensity for 120 seconds. Prepared nano-emulsion was investigated by pa...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2000