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Search Publications by: Francesca Tavazza (Fed)

Displaying 76 - 80 of 80

A Hybrid, Quantum-Classical Approach for the Computation of Dislocation Properties in Real Materials: Method, Limitations and Applications

October 16, 2008

Author(s)

Francesca Tavazza, Lyle E. Levine, Anne M. Chaka

In this work we introduce a hybrid ab initio-classical simulation methodology designed to incorporate the chemistry into the description of phenomena that, intrinsically, require very large systems to be properly described. This hybrid approach allows us

Crystal Asymmetry Induces Single-Atom Chain Formation in Gold Nanowires

October 16, 2008

Author(s)

Francesca Tavazza, A Hasmy, Lyle E. Levine, Anne M. Chaka, Luis C. Rincon, M Marquez, Carlos A. Gonzalez

We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that the chain formation

Termination Methods for Ab Initio Simulations of Metallic Clusters for Hybrid Modeling

October 16, 2008

Author(s)

Francesca Tavazza, Anne M. Chaka, Lyle E. Levine

Hybrid simulations are widely used in material science to investigate phenomena that require both a large system size and a high level of accuracy in critical regions. The most persistent difficulty lies in bridging between models that are optimized for

Electronically Induced Atom Motion in Engineered CoCu Nanostructures

August 18, 2006

Author(s)

Joseph A. Stroscio, Francesca M. Tavazza, Jason Crain, Robert Celotta, Anne M. Chaka

We have measured the quantum yield for exciting the motion of a single Co atom in CoCu n linear molecules constructed on a Cu(111) surface. The Co atom switched between two lattice positions during electron excitation from the tip of a scanning tunneling

Vacancy Formation Energy Near an Edge Dislocation: Hybrid Quantum-Classical Study

July 25, 2005

Author(s)

Francesca M. Tavazza, Richard J. Wagner, Lyle E. Levine

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