Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems : A QM/MM-NEGF Approach

Autor: Alexandre Reily Rocha, C F Sanz-Navarro, Maurício D. Coutinho-Neto, Ralph H. Scheicher, Gustavo Troiano Feliciano, Pablo Ordejón

Publikováno v: Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
Digital.CSIC. Repositorio Institucional del CSIC
instname
The Journal of Physical Chemistry B

The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulatio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9469f688a1710c5e7e5efaf6f9374fcd
https://ddd.uab.cat/record/195679

Molecular dynamics simulations of nanoindentation and nanotribology

Autor: Devianee Mulliah, Steven D. Kenny, Roger Smith, C F Sanz-Navarro

Publikováno v: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 363:1949-1959

We present results of parallel molecular dynamics simulations of nanoindentation and nanotribology experiments. The models we have developed describe both the sample and the indenter atomistically and model the effect of the cantilevers in an atomic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63f46ca8f61f8107ecf3f47fda7cabca
https://doi.org/10.1098/rsta.2005.1621

Atomistic simulations of structural transformations of silicon surfaces under nanoindentation

Autor: Steven D. Kenny, Roger Smith, C F Sanz-Navarro

Publikováno v: Nanotechnology. 15:692-697

Molecular dynamics (MD) simulations have been carried out in order to investigate morphological changes in three different crystallographically oriented silicon surfaces during nanoindentation. Transformations to fivefold and sixfold coordinated stru

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d1b4b9c0b47ce28e9a50d75f13c8754c
https://doi.org/10.1088/0957-4484/15/5/049

Electronic energy loss of swift protons in the oxides Al2O3, SiO2 and ZrO2

Autor: Rafael Garcia-Molina, Isabel Abril, C F Sanz-Navarro, Néstor R. Arista

Publikováno v: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 190:89-94

We have evaluated the energy loss of protons when moving through several oxides (Al2O3, SiO2, and ZrO2). The calculations were done in the framework of the dielectric formalism, using a combination of Mermin-type energy-loss functions to describe the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26b47f3607ea6ec61ea8967fc65a7803
https://doi.org/10.1016/s0168-583x(02)00467-6

Numerical implementation of the hyper-molecular dynamics method with examples applied to diffusion

Autor: C F Sanz-Navarro, Roger Smith

Publikováno v: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 180:130-138

Hyper-molecular dynamics (H-MD) is a powerful simulation method developed to increase the time-scale over which a molecular dynamics (MD) simulation can be carried out. Adding a bias potential to the interatomic potential, the simulated time can be b

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::520768012070c971ec5f63cef565bf3c
https://doi.org/10.1016/s0168-583x(01)00407-4