We have determined stable geometries for pristine Si nanowires grown along their 100 axis through systematic density functional studies. Strikingly, Si nanowires with diameters smaller than 1.7 nm prefer a shape that has a square cross section. This stems from dimerization between corner atoms and also from benign reconstruction patterns that maximally saturate Si dangling bonds.

The length-scales at which thermal transport crosses from the diffusive to ballistic regime are of much interest particularly in the design and improvement of nano-structured materials. In this work, we demonstrate that the departure from diffusive transport has been observed in Si and GaAs using an optical transient thermal grating technique where an arbitrary, experimentally set length scale ...

Silicon quantum dots (Si QDs) attract increasing interest nowadays due to their excellent optical and electronic properties. However, only a few optoelectronic organic molecules were reported as ligands of colloidal Si QDs. In this report, N-vinylcarbazole - a material widely used in the optoelectronics industry - was used for the modification of Si QDs as ligands. This hybrid nanomaterial exhi...

Atomic structure and structural stability of neutral oxygen vacancies on amorphous silica are investigated using combined Monte Carlo and density functional calculations. We find that, unlike their bulk counterparts, the Si-Si dimer configuration of surface oxygen vacancies is likely to be unstable due to the high tensile strains induced, thereby undergoing thermally activated transformation wi...

The symmetric title mol-ecule, [Hf(C26H40N4Si)Cl4], lies about a twofold rotation axis. The Hf(IV) and Si atoms lie on the rotation axis with all other atoms being in general positions. The Hf(IV) atom is six-coordinated by two N atoms from the N (2),N (2')-(di-methyl-silanedi-yl)bis-(N-tert-butyl-3-methyl-benz-imid-amidate) ligand and four Cl(-) ions in a slightly distorted octa-hedral geometr...

Lithium-ion batteries with a Si anode can drive large mechanical actuation by utilizing the dramatic volume changes of the electrode during the charge/discharge cycles. A large loading of more than 10 MPa can be actuated by a LiFePO4 ||Si full battery with a rapid response while the driving voltage is lower than 4 V.

This paper provides a conceptual framework for increasing our understanding of the relationships between plant resistance to insect herbivores and insect herbivore influences on ecosystem nutrient cycling and succession. For a given plant species, adequate nutrient/light availability favors establishment and productivity; small insect herbivore populations regulated by plant biochemistry stimul...

One of the potential applications of metal nanostructures is light trapping in solar cells, where unique optical properties of nanosized metals, commonly known as plasmonic effects, play an important role. Research in this field has, however, been impeded owing to the difficulty of fabricating devices containing the desired functional metal nanostructures. In order to provide a viable strategy ...

CrSiN films with various Si contents were deposited by reactive magnetron sputtering using the codeposition of Cr and Si targets in the presence of the reactive gas mixture. Comparative studies on microstructure and mechanical properties between CrN and CrSiN films with various Si contents were carried out. The structure of the CrSiN filmswas found to change from crystalline to amorphous struct...

Silicon and germanium transform from diamond to β-tin structure under compression, but upon decompression they turn into metastable BC8 Si and ST12 Ge phases, respectively, instead of returning to the lowest-enthalpy diamond structure. Here we explore by first-principles calculations the atomistic mechanism underlying this intriguing phenomenon. We identify a body-centered tetragonal structure ...