Zobrazeno 1 - 10
of 12
pro vyhledávání: '"David Mora-Fonz"'
Autor:
Vasileios Fotopoulos, David Mora-Fonz, Manuel Kleinbichler, Rishi Bodlos, Ernst Kozeschnik, Lorenz Romaner, Alexander L. Shluger
Publikováno v:
Nanomaterials, Vol 13, Iss 9, p 1464 (2023)
Voids in face-centered cubic (fcc) metals are commonly assumed to form via the aggregation of vacancies; however, the mechanisms of vacancy clustering and diffusion are not fully understood. In this study, we use computational modeling to provide a d
Externí odkaz:
https://doaj.org/article/01d04daf0f1146a6a5ec0eb97a7e4321
Publikováno v:
The Journal of Physical Chemistry C. 126:18833-18838
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42048870ab3110c3ea884e7392fbea9c
https://doi.org/10.1021/acs.jpcc.2c04764
https://doi.org/10.1021/acs.jpcc.2c04764
Autor:
Naoki Ohashi, David Mora-Fonz, Alexander L. Shluger, Shigeki Otani, Takeshi Ohgaki, Masashi Miyakawa
Publikováno v:
Inorganic Chemistry. 59:18305-18313
We have synthesized inverse-perovskite-type oxysilicides and oxygermanides represented by R3SiO and R3GeO (R = Ca and Sr) and studied their characteristics in the search for nontoxic narrow band gap semiconductors. These compounds exhibit a sharp abs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8aa184060d19310963d1ff817849120
https://doi.org/10.1021/acs.inorgchem.0c02897
https://doi.org/10.1021/acs.inorgchem.0c02897
Publikováno v:
Journal of Materials Chemistry A. 8:22840-22857
Unbiased Monte Carlo procedures are applied to investigate the structure of Cu clusters of various sizes deposited over reconstructed polar ZnO surfaces. Four distinct reconstructed polar ZnO surfaces (two Zn terminated (0001) reconstructions and two
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84d82011869f0c6b038b2e7e40635b7d
https://doi.org/10.1039/d0ta08351h
https://doi.org/10.1039/d0ta08351h
Publikováno v:
Catalysis Today. :1-2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d128157ef8ff31527a995b1c55c96470
https://doi.org/10.1016/j.cattod.2022.02.017
https://doi.org/10.1016/j.cattod.2022.02.017
Publikováno v:
Physical Review B. 102
Thin films of amorphous (a)-TiO2 are ubiquitous as photocatalysts, protective coatings, photoanodes and in memory application, where they are exposed to excess electrons and holes. We investigate trapping of excess electrons and holes in the bulk of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5c040934113e14cf7fe7243ea413aa2
https://doi.org/10.1103/physrevb.102.054205
https://doi.org/10.1103/physrevb.102.054205
Autor:
Janett Prehl, Scott M. Woodley, Alexander L. Shluger, Alexey A. Sokol, C. Richard A. Catlow, J. Christian Schön, David Mora-Fonz
The first successful pairwise potential for a layered material, TiSe2, has been parameterised to fit the experimental data, using a genetic algorithm as the optimisation tool for the parameters of the interatomic potential. This potential has been te
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d34cd57816fb167e83b5a897dbb330a8
https://orca.cardiff.ac.uk/id/eprint/134020/1/d0ta03667f.pdf
https://orca.cardiff.ac.uk/id/eprint/134020/1/d0ta03667f.pdf
Autor:
Tomas, Lazauskas, Alexey A, Sokol, John, Buckeridge, C Richard A, Catlow, Susanne G E T, Escher, Matthew R, Farrow, David, Mora-Fonz, Volker W, Blum, Tshegofatso M, Phaahla, Hasani R, Chauke, Phuti E, Ngoepe, Scott M, Woodley
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(20)
We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small TiN (N = 2-32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::65bef30ecb86f7051c0decd070f974f8
https://pubmed.ncbi.nlm.nih.gov/29744486
https://pubmed.ncbi.nlm.nih.gov/29744486
Autor:
Alexander L. Shluger, David Mora-Fonz
Publikováno v:
Advanced Electronic Materials. 6:1900760
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::25a3a3d431bd31c5181b2f112a0427de
https://doi.org/10.1002/aelm.201900760
https://doi.org/10.1002/aelm.201900760
Autor:
David Mora-Fonz, Scott M. Woodley, John Buckeridge, Tomas Lazauskas, Matthew R. Farrow, Alexey A. Sokol, C. Richard A. Catlow, David O. Scanlon
Publikováno v:
physica status solidi (a). 214:1600440
A computational approach, using the density functional theory, is employed to describe the enhanced electron-hole stability and separation in a novel class of semiconducting composite materials, with the so-called double bubble structural motif, whic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::530798f959458f0111c44fa5eeb87c95
https://doi.org/10.1002/pssa.201600440
https://doi.org/10.1002/pssa.201600440