First-principles study on mixed Si10−nNn (n=0−10) clusters
✍ Scribed by Jian-zhu Ye; Bao-Xing Li
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 345 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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It has been a common belief that the one-dimensional structures observed by STM at low coverage of Pb on Si(1 0 0) are buckled Pb-Pb dimer chains. However, using first-principles density functional calculations, we found that it is energetically favorable for Pb adatoms to intermix with Si atoms to
We have investigated the structures, stabilities and magnetism of zinc-doped Al n (n =1-9) clusters in detail by using first-principles density functional theory. Our calculated results indicate that the ground state structures of the mixed Al n Zn (n = 1-9) clusters doped with one zinc atom can be