کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1531229 | 1512002 | 2008 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Probing the nano-scale with first-principles calculations Probing the nano-scale with first-principles calculations](/preview/png/1531229.png)
The fabrication of materials and structures with nano-scale features holds great promise for the realization of systems with novel physical properties and enhanced functionality. Here we review results from first-principles calculations on nano-structures and demonstrate some of the current capabilities for the use of computer simulations as an explanatory or predictive tool of nano-science. We discuss results on the possibility of achieving encapsulation of floating carbon nanotubes in a dielectric medium. We also present results on isomerization kinetics of silicon clusters and examine ways of functionalization of silicon or metallic surfaces by organic molecules. We finish with a discussion on the formation of gold nanowires and molecular break junctions through pulling of Au electrodes.
Journal: Materials Science and Engineering: B - Volume 152, Issues 1–3, 25 August 2008, Pages 109–113