Computational Nanotechnology

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5 How to do CNT modelling using FEM.
By Siva Reddy · Indian Institute of Science

Erik Neyts · University of Antwerp

I found a few atomistic simulation examples: Liu et al, J. Phys. D: Appl. Phys. 37 (2004) 2358–2363 Qian et al, Appl Mech Rev 55, (2002) 495 There m... [more]

I found a few atomistic simulation examples: Liu et al, J. Phys. D: Appl. Phys. 37 (2004) 2358–2363 Qian et al, Appl Mech Rev 55, (2002) 495 There must be more I guess, but these should get you started. Best, Erik.

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Open How does the size of supercell affect the binding energy of surface group (OH or -O-) on graphene?
Does periodic calculation always perform better than non-periodic calculation? How reliably do the frequently used functionals (PBE, PW91, RPBE etc.)... [more]

Does periodic calculation always perform better than non-periodic calculation? How reliably do the frequently used functionals (PBE, PW91, RPBE etc.) describe the dispersion energy?

By Hongguang Liu · Sungkyunkwan University

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6 How can we calculate voltage on a piezoelectric material under load?
By Hassan Ali · Cairo University

Laurent Montes · Institut Polytechnique de Grenoble

You can derive the potential from analytical form, but you can also use COMSOL. See for instance: "Nano-Newton Transverse Force Sensor Using a Vertica... [more]

You can derive the potential from analytical form, but you can also use COMSOL. See for instance: "Nano-Newton Transverse Force Sensor Using a Vertical GaN Nanowire based on the Piezotronic Effect", Advanced Materials by Yu Sheng Zhou, Ronan Hinchet, Ya Yang, Gustavo Ardila, Rudeesun Songmuang, Fang Zhang, Yan Zhang, Weihua Han, Ken Pradel, Laurent Montès, Mireille Mouis and Zhong Lin Wang DOI: 10.1002/adma.201203263 Note that it is also possible to measure, even at the nanoscale, this potential, check: An improved AFM cross-sectional method for piezoelectric nanostructures properties investigation: application to GaN nanowires. by X. Xu, A. Potié, R. Songmuang, JW Lee, B. Bercu, T. Baron, B. Salem and L. Montès Nanotechnology. 2011 Mar 11;22(10):105704. doi: 10.1088/0957-4484/22/10/105704.

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4 Can anyone suggest any software which can help in evaluating the third order nonlinear susceptibility of nanoparticles?
By Haripadmam P C · Indian Institute of Space Science and Technology

Haripadmam P C · Indian Institute of Space Science and Technology

Thank you so much Mr. Palash and Mr Jorg....

Thank you so much Mr. Palash and Mr Jorg....

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Open Hamiltonian governing the dynamics of FM/FE multilayers.
A general one would be fine, as long as it covers all crucial interactions.

A general one would be fine, as long as it covers all crucial interactions.

By Petros Tsampas

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2 Does anyone know a simple method to create targets in DDSCAT?
By V. M. Lenart · State University of Ponta Grossa

V. M. Lenart · State University of Ponta Grossa

thanks for the comment. I found two sources that mentions about the construction and modification of targets. The first is a master's thesis (http://t... [more]

thanks for the comment. I found two sources that mentions about the construction and modification of targets. The first is a master's thesis (http://trace.tennessee.edu/utk_gradthes/961/), where the appendix shows how the structures were generated. He used the matlab code, but not easy to build something more specific. The second, more interesting from a practical point of view, is the dissertation of Jain, PK (http://smartech.gatech.edu/handle/1853/28207), in Appendix A where he describes his procedure. According to him, "All the standard shape definition (target.out) That files need to be combined are imported into an Origin (Originlab I suppose) worksheet. Different shapes The Can Be moved, rotated, or truncated along any of the dimensions by use of Single Origin add, multiply or subtract operations on the X, Y, Z columns. Very basic knowledge of vectors helps to determine the operation to be used. Once the shape is custom built, it can be plotted in 3-D to verify accuracy, Which Following the worksheet can be exported into the shape.dat file. ". But so far I could not successfully plotting the target. If anyone knows the steps, please comment.

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1 Is color changing capacity of quantum nano dots useful for creating a screen?
By Sunil Sai · Sree Vidyanikethan Engineering College

Ram M S · SASTRA University

There are several inquiries into using quantum dots as light-emitting diodes to make displays and other light sources, such as "QD-LED" displays, and ... [more]

There are several inquiries into using quantum dots as light-emitting diodes to make displays and other light sources, such as "QD-LED" displays, and "QD-WLED" (White LED). In June, 2006, QD Vision announced technical success in making a proof-of-concept quantum dot display and show a bright emission in the visible and near infra-red region of the spectrum. Quantum dots are valued for displays, because they emit light in very specific gaussian distributions. This can result in a display that more accurately renders the colors that the human eye can perceive. Quantum dots also require very little power since they are not color filtered. Additionally, since the discovery of "white-light emitting" QD, general solid-state lighting applications appear closer than ever. A color liquid crystal display (LCD), for example, is usually powered by a single fluorescent lamp (or occasionally, conventional white LEDs) that is color filtered to produce red, green, and blue pixels. Displays that intrinsically produce monochromatic light can be more efficient, since more of the light produced reaches the eye.QD-LEDs can be fabricated on a silicon substrate, which allows integration of light sources onto silicon-based integrated circuits or microelectromechanical systems. A QD-LED integrated at a scanning microscopy tip was used to demonstrate fluorescence near-field scanning optical microscopy (NSOM) imaging. Source: Wikipedia

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http://pubs.rsc.org/en/content/articlelanding/2011/dt/c1dt10600g ×
Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps - Dalton Transactions (RSC Publishing)

Theoretical calculations using density functional methods have been performed on two dinuclear {NiII–GdIII} and two trinuclear {NiII–GdIII–NiII} complexes having two and three μ-OR (R = alkyl or aromatic groups) bridging groups. The different magnetic behaviour, having moderately strong ferromagnetic couplin

By Saurabh Kumar Singh · Indian Institute of Technology Bombay

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Computational Nanotechnology

Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps - Dalton Transactions (RSC Publishing)

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