Zobrazeno 1 - 10
of 108
pro vyhledávání: '"Phillip V. Smith"'
Autor:
Daniel R. Belcher, Oliver Warschkow, Marian W. Radny, Leszek Jurczyszyn, Steven R. Schofield, Phillip V. Smith
Publikováno v:
The Journal of Physical Chemistry C. 119:11612-11618
It is now well established that an isolated C-defect on the Si(001) surface corresponds to a dissociated water molecule with the H and OH species bonded to silicon atoms on the same side of two adjacent surface dimers. In this paper we show that ther
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f55a505be1d9b36036cf3c28e904280e
https://doi.org/10.1021/acs.jpcc.5b01493
https://doi.org/10.1021/acs.jpcc.5b01493
Autor:
M. J. Gladys, Ibrahim A. Suleiman, Eric M. Kennedy, Marian W. Radny, Phillip V. Smith, John C. Mackie, Bogdan Z. Dlugogorski
Publikováno v:
Physical Chemistry Chemical Physics. 17:7038-7045
Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of the low index CuCl surfaces. It is shown that the Cl-terminated structures are more stable than the Cu-terminated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a10305be5b012c345910fa22d46a0bb1
https://doi.org/10.1039/c4cp05340k
https://doi.org/10.1039/c4cp05340k
Publikováno v:
RSC Adv.. 4:48245-48253
We show that the MBJLDA exchange and correlation potential proposed by Tran and Blaha for bulk materials [Phys. Rev. Lett. 2009, 102, 226401], combined with spin-orbit interactions and LDA pseudopotentials within the plane wave density functional met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2187ea9631d05a84e6c8787495607195
https://doi.org/10.1039/c4ra05636a
https://doi.org/10.1039/c4ra05636a
Publikováno v:
Surface Science. 627:49-56
The asymmetric slab approach and density functional theory (DFT) are used to discuss the interaction of isolated halogen atoms (F, Cl, Br and I) with the Ge(001)c(4 × 2) surface. For each adsorbate on thick slabs we find two stable adatom configurat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81678877c2db4fcf3ec1eb12a9ce16c6
https://doi.org/10.1016/j.susc.2014.04.013
https://doi.org/10.1016/j.susc.2014.04.013
Publikováno v:
The Journal of Physical Chemistry C. 118:15795-15803
There is currently considerable interest in processes associated with the modification of germanium surfaces due to their potential application in electronic components such as MOSFETs. In this wor...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6b86a621e957d639423375ebeaa7ea6
https://doi.org/10.1021/jp503541n
https://doi.org/10.1021/jp503541n
Publikováno v:
Journal of Computational Chemistry. 35:1248-1254
The Si(111)2 × 1 surface has been widely studied via a range of different experimental and theoretical techniques, and found to adopt a π-bonded chain configuration. To determine an accurate electronic structure for this system, however, it has bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6bad272d4835efded393125815fcce6
https://doi.org/10.1002/jcc.23615
https://doi.org/10.1002/jcc.23615
Autor:
Michael Stockenhuber, Bogdan Z. Dlugogorski, Eric M. Kennedy, Marian W. Radny, John C. Mackie, M. J. Gladys, Phillip V. Smith, Ibrahim A. Suleiman
Publikováno v:
Applied Surface Science. 299:156-161
Using density functional theory and periodic slabs, we have studied water formation via HCl oxidation on the Cu(1 0 0) surface. We show that while adsorbed chlorine increases the stability of water on the Cu(1 0 0) surface, water molecules dissociate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dec5e9f23aabe09d7f00d81b750dcce8
https://doi.org/10.1016/j.apsusc.2014.01.204
https://doi.org/10.1016/j.apsusc.2014.01.204
Publikováno v:
The Journal of Physical Chemistry C. 116:6615-6622
Quantum confinement effects on the electronic structure of thin Ge(001) slabs with one clean and one H-terminated surface are discussed based on density functional theory calculations for periodic ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::038a537691852a09121c05ed2e21f713
https://doi.org/10.1021/jp208247m
https://doi.org/10.1021/jp208247m
Publikováno v:
Computational Materials Science. 54:37-42
The recently proposed modified Becke–Johnson exchange potential with LDA (local density approximation) correlation (MBJLDA) (Tran and Blaha, 2009 [19] ) is employed to study the electronic structure of bulk Ge. Combining this MBJLDA potential with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78496f1403cef8d07cd10a56df6ac226
https://doi.org/10.1016/j.commatsci.2011.09.037
https://doi.org/10.1016/j.commatsci.2011.09.037
Publikováno v:
Surface Science. 605:1881-1888
The adsorption of lead (Pb) atoms on the clean Si(001)c(4 × 2) reconstructed surface as a function of the adatom coverage is investigated using density functional theory. It is shown that the growth of Pb adatom chains from the most stable monomer c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bed6646d7d4f6bad4c4773805e822fdf
https://doi.org/10.1016/j.susc.2011.06.025
https://doi.org/10.1016/j.susc.2011.06.025