157 citations · 497 across the 9 of their papers we have counts for
7 papers · 1 filter
Ge type-II clathrate as precursor for the synthesis of metastable germanium polymorphs: a computational study
Daniele Selli, Igor A. Baburin, Roman Martoňák +1
The response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressu…
Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task.…
Modelling Realistic TiO2 Nanospheres: a Benchmark Study of SCC-DFTB against Hybrid DFT
Daniele Selli, Gianluca Fazio, Cristiana Di Valentin
TiO2 nanoparticles (NPs) are nowadays considered fundamental building blocks for many technological applications. Morphology is found to play a key role with spherical NPs presenti…
Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultra-low thermal conductivity
Shiyun Xiong, Daniele Selli, Sanghamitra Neogi +1
A detailed understanding of the relation between microscopic structure and phonon propagation at the nan oscale is essential to design materials with desired phononic and thermal p…
Optimizing electronic structure and quantum transport at the graphene-Si(111) interface: An ab-initio density-functional study
Ceren Tayran, Zhen Zhu, Matteo Baldoni +3
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bar…
Novel metastable metallic and semiconducting germaniums
Daniele Selli, Igor A. Baburin, Roman Martonak +1
By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase with four-membered rings, less dense t…
Superhard sp3 carbon allotropes with odd and even ring topologies
Daniele Selli, Igor A. Baburin, Roman Martoňák +1
Four sp3 carbon allotropes with six, eight, and 16 atoms per primitive cell have been derived using a combination of metadynamics simulations and topological scan. A chiral orthorh…