NANOlab Center of Excellence literature database -- Query Results

	NANOlab Center of Excellence literature database Home \| Show All \| Simple Search \| Advanced Search	Login Quick Search: Field: contains: ...
	1–30 of 141 records found matching your query (RSS \| history):

Select All Deselect All

<< 1 2 3 4 5 >>

List View

Citations

Details

	Records
	Author	Bal, K.M.; Neyts, E.C.
	Title	Extending and validating bubble nucleation rate predictions in a Lennard-Jones fluid with enhanced sampling methods and transition state theory			Type	A1 Journal article
	Year	2022	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	157	Issue	18	Pages	184113-10
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach-based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossing correction-allows us to probe a fairly wide range of rates in several superheated and cavitation regimes in a consistent manner. Rate predictions from this approach bridge disparate independent literature studies on the same model system. As such, we find that rate predictions based on classical nucleation theory, direct brute force molecular dynamics simulations, and seeding are consistent with our approach and one another. Published rates derived from forward flux sampling simulations are, however, found to be outliers. This study serves two purposes: First, we validate the reliability of common modeling techniques and extrapolation approaches on a paradigmatic problem in materials science and chemical physics. Second, we further test our highly generic recipe for rate calculations, and establish its applicability to nucleation processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000885260600002	Publication Date	2022-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.4
	Call Number	UA @ admin @ c:irua:192076			Serial	7266
Permanent link to this record



	Author	Bal, K.M.
	Title	Nucleation rates from small scale atomistic simulations and transition state theory			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	155	Issue	14	Pages	144111
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The evaluation of nucleation rates from molecular dynamics trajectories is hampered by the slow nucleation time scale and impact of finite size effects. Here, we show that accurate nucleation rates can be obtained in a very general fashion relying only on the free energy barrier, transition state theory, and a simple dynamical correction for diffusive recrossing. In this setup, the time scale problem is overcome by using enhanced sampling methods, in casu metadynamics, whereas the impact of finite size effects can be naturally circumvented by reconstructing the free energy surface from an appropriate ensemble. Approximations from classical nucleation theory are avoided. We demonstrate the accuracy of the approach by calculating macroscopic rates of droplet nucleation from argon vapor, spanning 16 orders of magnitude and in excellent agreement with literature results, all from simulations of very small (512 atom) systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000755502100008	Publication Date	2021-09-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.965
	Call Number	UA @ admin @ c:irua:184937			Serial	8320
Permanent link to this record



	Author	Hamid, I.; Jalali, H.; Peeters, F.M.; Neek-Amal, M.
	Title	Abnormal in-plane permittivity and ferroelectricity of confined water : from sub-nanometer channels to bulk			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	154	Issue	11	Pages	114503
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Dielectric properties of nano-confined water are important in several areas of science, i.e., it is relevant in the dielectric double layer that exists in practically all heterogeneous fluid-based systems. Molecular dynamics simulations are used to predict the in-plane dielectric properties of confined water in planar channels of width ranging from sub-nanometer to bulk. Because of suppressed rotational degrees of freedom near the confining walls, the dipole of the water molecules tends to be aligned parallel to the walls, which results in a strongly enhanced in-plane dielectric constant (epsilon (parallel to)) reaching values of about 120 for channels with height 8 angstrom < h < 10 angstrom. With the increase in the width of the channel, we predict that epsilon (parallel to) decreases nonlinearly and reaches the bulk value for h > 70 angstrom. A stratified continuum model is proposed that reproduces the h > 10 angstrom dependence of epsilon (parallel to). For sub-nanometer height channels, abnormal behavior of epsilon (parallel to) is found with two orders of magnitude reduction of epsilon (parallel to) around h similar to 7.5 angstrom, which is attributed to the formation of a particular ice phase that exhibits long-time (similar to mu s) stable ferroelectricity. This is of particular importance for the understanding of the influence of confined water on the functioning of biological systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000629831900001	Publication Date	2021-03-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	9	Open Access	OpenAccess
	Notes				Approved	Most recent IF: 2.965
	Call Number	UA @ admin @ c:irua:177579			Serial	6967
Permanent link to this record



	Author	Payne, L.M.; Masia, F.; Zilli, A.; Albrecht, W.; Borri, P.; Langbein, W.
	Title	Quantitative morphometric analysis of single gold nanoparticles by optical extinction microscopy: Material permittivity and surface damping effects			Type	A1 Journal article
	Year	2021	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	154	Issue	4	Pages	044702
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000630495600001	Publication Date	2021-01-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited		Open Access	OpenAccess
	Notes	This work was supported by the Welsh Government Life Sciences Bridging Fund (Grant No. LSBF/R6-005), the UK EPSRC (Grant Nos. EP/I005072/1 and EP/M028313/1), and the European Commission (Grant No. EUSMI E191000350). P.B. acknowledges the Royal Society for her Wolfson research merit award (Grant No. WM140077). F.M. acknowledges the Ser Cymru II programme (Case ID 80762-CU-148) which is part-funded by Cardiff University and the European Regional Development Fund through the Welsh Government. W.A. acknowledges an Individual Fellowship from the Marie Skłodowska-Curie actions (MSCA) under the EU’s Horizon 2020 program (Grant No. 797153, SOPMEN) and Sara Bals for supporting the STEM measurements. The brightfield TEM was performed by Thomas Davies at Cardiff University. We acknowledge Iestyn Pope for technical support of the optical equipment.			Approved	Most recent IF: 2.965
	Call Number	EMAT @ emat @c:irua:177566			Serial	6748
Permanent link to this record



	Author	Bal, K.M.; Fukuhara, S.; Shibuta, Y.; Neyts, E.C.
	Title	Free energy barriers from biased molecular dynamics simulations			Type	A1 Journal article
	Year	2020	Publication	Journal Of Chemical Physics	Abbreviated Journal	J Chem Phys
	Volume	153	Issue	11	Pages	114118
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Atomistic simulation methods for the quantification of free energies are in wide use. These methods operate by sampling the probability density of a system along a small set of suitable collective variables (CVs), which is, in turn, expressed in the form of a free energy surface (FES). This definition of the FES can capture the relative stability of metastable states but not that of the transition state because the barrier height is not invariant to the choice of CVs. Free energy barriers therefore cannot be consistently computed from the FES. Here, we present a simple approach to calculate the gauge correction necessary to eliminate this inconsistency. Using our procedure, the standard FES as well as its gauge-corrected counterpart can be obtained by reweighing the same simulated trajectory at little additional cost. We apply the method to a number of systems—a particle solvated in a Lennard-Jones fluid, a Diels–Alder reaction, and crystallization of liquid sodium—to demonstrate its ability to produce consistent free energy barriers that correctly capture the kinetics of chemical or physical transformations, and discuss the additional demands it puts on the chosen CVs. Because the FES can be converged at relatively short (sub-ns) time scales, a free energy-based description of reaction kinetics is a particularly attractive option to study chemical processes at more expensive quantum mechanical levels of theory.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000574665600004	Publication Date	2020-09-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.4	Times cited		Open Access
	Notes	Japan Society for the Promotion of Science, 19H02415 18J22727 ; Fonds Wetenschappelijk Onderzoek, 12ZI420N ; This work was supported, in part, by a Grant-in-Aid for Scientific Research (B) (Grant No. 19H02415) and Grant-in-Aid for a JSPS Research Fellow (Grant No. 18J22727) from the Japan Society for the Promotion of Science (JSPS), Japan. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant No. 12ZI420N. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government. The authors are grateful to Pablo Piaggi for making the pair entropy CV code publicly available.			Approved	Most recent IF: 4.4; 2020 IF: 2.965
	Call Number	PLASMANT @ plasmant @c:irua:172456			Serial	6420
Permanent link to this record



	Author	Nikolaev, A.V.; Lamoen, D.; Partoens, B.
	Title	Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions			Type	A1 Journal article
	Year	2016	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	145	Issue	145	Pages	014101
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT)
	Abstract	In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000379584700003	Publication Date	2016-07-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	Open Access
	Notes	A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov.			Approved	Most recent IF: 2.965
	Call Number	c:irua:134290			Serial	4099
Permanent link to this record



	Author	Bal, K.M.; Neyts, E.C.
	Title	On the time scale associated with Monte Carlo simulations			Type	A1 Journal article
	Year	2014	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	141	Issue	20	Pages	204104
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Uniform-acceptance force-bias Monte Carlo (fbMC) methods have been shown to be a powerful technique to access longer timescales in atomistic simulations allowing, for example, phase transitions and growth. Recently, a new fbMC method, the time-stamped force-bias Monte Carlo (tfMC) method, was derived with inclusion of an estimated effective timescale; this timescale, however, does not seem able to explain some of the successes the method. In this contribution, we therefore explicitly quantify the effective timescale tfMC is able to access for a variety of systems, namely a simple single-particle, one-dimensional model system, the Lennard-Jones liquid, an adatom on the Cu(100) surface, a silicon crystal with point defects and a highly defected graphene sheet, in order to gain new insights into the mechanisms by which tfMC operates. It is found that considerable boosts, up to three orders of magnitude compared to molecular dynamics, can be achieved for solid state systems by lowering of the apparent activation barrier of occurring processes, while not requiring any system-specific input or modifications of the method. We furthermore address the pitfalls of using the method as a replacement or complement of molecular dynamics simulations, its ability to explicitly describe correct dynamics and reaction mechanisms, and the association of timescales to MC simulations in general.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000345641400005	Publication Date	2014-11-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;1089-7690;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	26	Open Access
	Notes				Approved	Most recent IF: 2.965; 2014 IF: 2.952
	Call Number	UA @ lucian @ c:irua:120667			Serial	2459
Permanent link to this record



	Author	Nikolaev, A.V.; Michel, K.H.
	Title	Superexchange and electron correlations in alkali fullerides AC₆₀, A=K, Rb, Cs			Type	A1 Journal article
	Year	2005	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	122	Issue	6	Pages	064310-64314
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000226918100018	Publication Date	2005-02-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.965	Times cited	11	Open Access
	Notes				Approved	Most recent IF: 2.965; 2005 IF: 3.138
	Call Number	UA @ lucian @ c:irua:102740			Serial	3377
Permanent link to this record



	Author	Demirkol, Ö.; Sevik, C.; Demiroğlu, I.
	Title	First principles assessment of the phase stability and transition mechanisms of designated crystal structures of pristine and Janus transition metal dichalcogenides			Type	A1 Journal article
	Year	2022	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	24	Issue	12	Pages	7430-7441
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are usually semiconductors, while the T phases are metallic. Thus, controlling phase transitions has become critical for device applications. In this study, the energetically low-lying crystal structures of pristine and Janus TMDs are investigated by using ab initio Nudged Elastic Band and molecular dynamics simulations to provide a general explanation for their phase stability and transition properties. Across all materials investigated, the T phase is found to be the least stable and the H phase is the most stable except for WTe2, while the T' and T '' phases change places according to the TMD material. The transition energy barriers are found to be large enough to hint that even the higher energy phases are unlikely to undergo a phase transition to a more stable phase if they can be achieved except for the least stable T phase, which has zero barrier towards the T ' phase. Indeed, in molecular dynamics simulations the thermodynamically least stable T phase transformed into the T ' phase spontaneously while in general no other phase transition was observed up to 2100 K for the other three phases. Thus, the examined T ', T '' and H phases were shown to be mostly stable and do not readily transform into another phase. Furthermore, so-called mixed phase calculations considered in our study explain the experimentally observed lateral hybrid structures and point out that the coexistence of different phases is strongly stable against phase transitions. Indeed, stable complex structures such as metal-semiconductor-metal architectures, which have immense potential to be used in future device applications, are also possible based on our investigation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000766791000001	Publication Date	2022-02-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 3.3
	Call Number	UA @ admin @ c:irua:187184			Serial	7164
Permanent link to this record



	Author	Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Jappor, H.R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I.A.; Ziabari, A.A.
	Title	Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure : a first-principles study			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	34	Pages	18752-18759
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this work, motivated by the fabrication of an AlSb monolayer, we have focused on the electronic, mechanical and optical properties of AlSb and InSb monolayers with double-layer honeycomb structures, employing the density functional theory approach. The phonon band structure and cohesive energy confirm the stability of the XSb (X = Al and In) monolayers. The mechanical properties reveal that the XSb monolayers have a brittle nature. Using the GGA + SOC (HSE + SOC) functionals, the bandgap of the AlSb monolayer is predicted to be direct, while InSb has a metallic character using both functionals. We find that XSb (X = Al, In) two-dimensional bodies can absorb ultraviolet light. The present findings suggest several applications of AlSb and InSb monolayers in novel optical and electronic usages.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000686236800001	Publication Date	2021-08-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:181712			Serial	7005
Permanent link to this record



	Author	Vermeyen, T.; Brence, J.; Van Echelpoel, R.; Aerts, R.; Acke, G.; Bultinck, P.; Herrebout, W.
	Title	Exploring machine learning methods for absolute configuration determination with vibrational circular dichroism			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	35	Pages	19781-19789
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Molecular Spectroscopy (MolSpec)
	Abstract	The added value of supervised Machine Learning (ML) methods to determine the Absolute Configuration (AC) of compounds from their Vibrational Circular Dichroism (VCD) spectra was explored. Among all ML methods considered, Random Forest (RF) and Feedforward Neural Network (FNN) yield the best performance for identification of the AC. At its best, FNN allows near-perfect AC determination, with accuracy of prediction up to 0.995, while RF combines good predictive accuracy (up to 0.940) with the ability to identify the spectral areas important for the identification of the AC. No loss in performance of either model is observed as long as the spectral sampling interval used does not exceed the spectral bandwidth. Increasing the sampling interval proves to be the best method to lower the dimensionality of the input data, thereby decreasing the computational cost associated with the training of the models.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000691366500001	Publication Date	2021-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:180290			Serial	7951
Permanent link to this record



	Author	Faraji, M.; Bafekry, A.; Fadlallah, M.M.; Molaei, F.; Hieu, N.N.; Qian, P.; Ghergherehchi, M.; Gogova, D.
	Title	Surface modification of titanium carbide MXene monolayers (Ti₂C and Ti₃C₂) via chalcogenide and halogenide atoms			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	28	Pages	15319-15328
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we investigate the structural, electronic, and mechanical properties of functionalized Ti2C and Ti3C2 monolayers by means of density functional theory calculations. The results reveal that monolayers of Ti2C and Ti3C2 are dynamically stable metals. Phonon band dispersion calculations demonstrate that two-surface functionalization of Ti2C and Ti(3)C(2)via chalcogenides (S, Se, and Te), halides (F, Cl, Br, and I), and oxygen atoms results in dynamically stable novel functionalized monolayer materials. Electronic band dispersions and density of states calculations reveal that all functionalized monolayer structures preserve the metallic nature of both Ti2C and Ti3C2 except Ti2C-O-2, which possesses the behavior of an indirect semiconductor via full-surface oxygen passivation. In addition, it is shown that although halide passivated Ti3C2 structures are still metallic, there exist multiple Dirac-like cones around the Fermi energy level, which indicates that semi-metallic behavior can be obtained upon external effects by tuning the energy of the Dirac cones. In addition, the computed linear-elastic parameters prove that functionalization is a powerful tool in tuning the mechanical properties of stiff monolayers of bare Ti2C and Ti3C2. Our study discloses that the electronic and structural properties of Ti2C and Ti3C2 MXene monolayers are suitable for surface modification, which is highly desirable for material property engineering and device integration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000672406800001	Publication Date	2021-06-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:179809			Serial	7027
Permanent link to this record



	Author	Bafekry, A.; Karbasizadeh, S.; Stampfl, C.; Faraji, M.; Hoat, D.M.; Sarsari, I.A.; Feghhi, S.A.H.; Ghergherehchi, M.
	Title	Two-dimensional Janus semiconductor BiTeCl and BiTeBr monolayers : a first-principles study on their tunable electronic properties via an electric field and mechanical strain			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	28	Pages	15216-15223
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time, we carry out a comprehensive study on the structural and electronic properties of BiTeCl and BiTeBr Janus monolayers using density functional theory (DFT) calculations. Different structural and electronic parameters including the lattice constant, bond lengths, layer thickness in the z-direction, different interatomic angles, work function, charge density difference, cohesive energy and Rashba coefficients are determined to acquire a deep understanding of these monolayers. The calculations show good stability of the studied single layers. BiTeCl and BiTeBr monolayers are semiconductors with electronic bandgaps of 0.83 and 0.80 eV, respectively. The results also show that the semiconductor-metal transformation can be induced by increasing the number of layers. In addition, the engineering of the electronic structure is also studied by applying an electric field, and mechanical uniaxial and biaxial strain. The results show a significant change of the bandgaps and that an indirect-direct band-gap transition can be induced. This study highlights the positive prospect for the application of BiTeCl and BiTeBr layered sheets in novel electronic and energy conversion systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000670553900001	Publication Date	2021-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:179827			Serial	7042
Permanent link to this record



	Author	Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Mortazavi, B.
	Title	First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	21	Pages	12471-12478
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers. Raman spectra calculations indicate the existence of 5 Raman active phonon modes, 3 of which are prominent and can be observed in possible Raman measurements. The electronic band structures of the XBi single layers were investigated with and without the effects of spin-orbit coupling (SOC). Our results show that XBi single layers show semiconducting properties with narrow band gap values without SOC. However, only single layer SiBi is an indirect band gap semiconductor, while GeBi and SnBi exhibit metallic behaviors when adding spin-orbit coupling effects. In addition, the calculated linear elastic parameters indicate the soft nature of the predicted monolayers. Moreover, our predictions for the thermoelectric properties of single layer XBi reveal that SiBi is a good thermoelectric material with increasing temperature. Overall, it is proposed that single layer XBi structures can be alternative, stable 2D single layers with varying electronic and thermoelectric properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000653851100001	Publication Date	2021-04-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:179007			Serial	6992
Permanent link to this record



	Author	Bafekry, A.; Gogova, D.; M. Fadlallah, M.; V. Chuong, N.; Ghergherehchi, M.; Faraji, M.; Feghhi, S.A.H.; Oskoeian, M.
	Title	Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	8	Pages	4865-4873
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC3/dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C3N/dop@Gr is a metal because of the strong interaction between dop@Gr and C3N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C3N-dop@Gr and BC3-dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000625306100038	Publication Date	2021-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:177659			Serial	6986
Permanent link to this record



	Author	Izadi, M.E.; Bal, K.M.; Maghari, A.; Neyts, E.C.
	Title	Reaction mechanisms of C(³P_J) and C⁺(²P_J) with benzene in the interstellar medium from quantum mechanical molecular dynamics simulations			Type	A1 Journal article
	Year	2021	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	23	Issue	7	Pages	4205-4216
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways of their formation remain elusive. Therefore, in this work, the chemical reaction mechanisms of C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>and C<sup>+</sup>(<sup>2</sup>P) + C<sub>6</sub>H<sub>6</sub>systems using the quantum mechanical molecular dynamics (QMMD) technique at the PBE0-D3(BJ) level of theory is investigated, mimicking a CMB experiment. Both the dynamics of the reactions as well as the electronic structure for the purpose of the reaction network are evaluated. The method is validated for the first reaction by comparison to the available experimental data. The reaction scheme for the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system covers the literature data,<italic>e.g.</italic>the major products are the 1,2-didehydrocycloheptatrienyl radical (C<sub>7</sub>H<sub>5</sub>) and benzocyclopropenyl radical (C<sub>6</sub>H<sub>5</sub>–CH), and it reveals the existence of less common pathways for the first time. The chemistry of the C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system is found to be much richer, and we have found that this is because of more exothermic reactions in this system in comparison to those in the C(<sup>3</sup>P<sub>J</sub>) + C<sub>6</sub>H<sub>6</sub>system. Moreover, using the QMMD simulation, a number of reaction paths have been revealed that produce three distinct classes of reaction products with different ring sizes. All in all, at all the collision energies and orientations, the major product is the heptagon molecular ion for the ionic system. It is also revealed that the collision orientation has a dominant effect on the reaction products in both systems, while the collision energy mostly affects the charged system. These simulations both prove the applicability of this approach to simulate crossed molecular beams, and provide fundamental information on reactions relevant for the interstellar medium.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000621595300016	Publication Date	2021-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited		Open Access	OpenAccess
	Notes	Fonds Wetenschappelijk Onderzoek, 12ZI420N ; Ministry of Science Research and Technology; Universiteit Antwerpen; The financial support from the Iran Ministry of Science, Research and Technology and PLASMANT Research Group University of Antwerp is highly acknowledged by the authors. K.M.B. was funded as a junior postdoctoral fellow of the FWO (Research Foundation – Flanders), Grant 12ZI420N. The computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:176672			Serial	6742
Permanent link to this record



	Author	Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D.
	Title	First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate			Type	A1 Journal article
	Year	2020	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	22	Issue	27	Pages	15354-15364
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000549894000018	Publication Date	2020-06-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	18	Open Access
	Notes	; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ;			Approved	Most recent IF: 3.3; 2020 IF: 4.123
	Call Number	UA @ admin @ c:irua:171235			Serial	6522
Permanent link to this record



	Author	Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V.
	Title	Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties			Type	A1 Journal article
	Year	2020	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	22	Issue	11	Pages	6418-6433
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000523409400037	Publication Date	2020-02-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	17	Open Access
	Notes	; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ;			Approved	Most recent IF: 3.3; 2020 IF: 4.123
	Call Number	UA @ admin @ c:irua:168617			Serial	6504
Permanent link to this record



	Author	Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M.
	Title	Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms			Type	A1 Journal article
	Year	2020	Publication	Physical Chemistry Chemical Physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	22	Issue	4	Pages	2249-2261
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000510729400042	Publication Date	2019-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.3	Times cited	18	Open Access
	Notes	; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ;			Approved	Most recent IF: 3.3; 2020 IF: 4.123
	Call Number	UA @ admin @ c:irua:166553			Serial	6476
Permanent link to this record



	Author	Bafekry, A.; Shayesteh, S.F.; Peeters, F.M.
	Title	Introducing novel electronic and magnetic properties in C₃N nanosheets by defect engineering and atom substitution			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	37	Pages	21070-21083
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations the effect of topological defects, vacancies, Stone-Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated. Vacancy defects introduce localized states near the Fermi level and a local magnetic moment. While pristine C3N is an indirect semiconductor with a 0.4 eV band gap, with substitution of O, S and Si atoms for C, it remains a semiconductor with a band gap in the range 0.25-0.75 eV, while it turns into a metal with H, Cl, B, P, Li, Na, K, Be and Mg substitution. With F substitution, it becomes a dilute-magnetic semiconductor, while with Ca substitution it is a ferromagnetic-metal. When replacing the N host atom, C3N turns into: a metal (H, O, S, C, Si, P, Li and Be), ferromagnetic-metal (Mg), half-metal (Ca) and spin-glass semiconductor (Na and K). Moreover, the effects of charging and strain on the electronic properties of Na atom substitution in C3N are investigated. We found that the magnetic moment decreases or increases depending on the type and size of strain (tensile or compression). Our study shows how the band gap and magnetism in monolayer C3N can be tuned by introducing defects and atom substitution. The so engineered C3N can be a good candidate for future low dimensional devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000489984200050	Publication Date	2019-09-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	52	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:163732			Serial	5418
Permanent link to this record



	Author	Van der Paal, J.; Hong, S.-H.; Yusupov, M.; Gaur, N.; Oh, J.-S.; Short, R.D.; Szili, E.J.; Bogaerts, A.
	Title	How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage : an experimental and computational study			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	35	Pages	19327-19341
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The mechanisms of plasma in medicine are broadly attributed to plasma-derived reactive oxygen and nitrogen species (RONS). In order to exert any intracellular effects, these plasma-derived RONS must first traverse a major barrier in the cell membrane. The cell membrane lipid composition, and thereby the magnitude of this barrier, is highly variable between cells depending on type and state (e.g. it is widely accepted that healthy and cancerous cells have different membrane lipid compositions). In this study, we investigate how plasma-derived RONS interactions with lipid membrane components can potentially be exploited in the future for treatment of diseases. We couple phospholipid vesicle experiments, used as simple cell models, with molecular dynamics (MD) simulations of the lipid membrane to provide new insights into how the interplay between phospholipids and cholesterol may influence the response of healthy and diseased cell membranes to plasma-derived RONS. We focus on the (i) lipid tail saturation degree, (ii) lipid head group type, and (iii) membrane cholesterol fraction. Using encapsulated molecular probes, we study the influence of the above membrane components on the ingress of RONS into the vesicles, and subsequent DNA damage. Our results indicate that all of the above membrane components can enhance or suppress RONS uptake, depending on their relative concentration within the membrane. Further, we show that higher RONS uptake into the vesicles does not always correlate with increased DNA damage, which is attributed to ROS reactivity and lifetime. The MD simulations indicate the multifactorial chemical and physical processes at play, including (i) lipid oxidation, (ii) lipid packing, and (iii) lipid rafts formation. The methods and findings presented here provide a platform of knowledge that could be leveraged in the development of therapies relying on the action of plasma, in which the cell membrane and oxidative stress response in cells is targeted.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000486175400045	Publication Date	2019-08-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:162782			Serial	6303
Permanent link to this record



	Author	Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.
	Title	Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	20	Pages	10552-10566
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Defects are inevitably present in materials, and their existence in a material strongly affects its fundamental physical properties. We have systematically investigated the effects of surface adsorption, substitutional impurities, defect engineering, an electric field and strain engineering on the structural, electronic and magnetic properties of antimonene nanosheets, using spin-polarized density functional calculations based on first-principles. The adsorption or substitution of atoms can locally modify the atomic and electronic structures as well as induce a variety of electronic behaviors including metal, half-metal, ferromagnetic metal, dilute magnetic semiconductor and spin-glass semiconductor. Our calculations show that the presence of typical defects (vacancies and Stone-Wales defect) in antimonene affects the geometrical symmetry as well as the band gap in the electronic band structure and induces magnetism to antimonene. Moreover, by applying an external electric field and strain (uniaxial and biaxial), the electronic structure of antimonene can be easily modified. The calculation results presented in this paper provide a fundamental insight into the tunable nature of the electronic properties of antimonene, supporting its promise for use in future applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000476561000031	Publication Date	2019-04-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	17	Open Access
	Notes	; ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:161945			Serial	5430
Permanent link to this record



	Author	Gorbanev, Y.; Van der Paal, J.; Van Boxem, W.; Dewilde, S.; Bogaerts, A.
	Title	Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research?			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	8	Pages	4117-4121
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric plasma in contact with solutions has many applications, but its chemistry contains many unknowns such as the undescribed reactions with solutes. By combining experiments and modelling, we report the first direct demonstration of the reaction of chloride with oxygen atoms in aqueous solutions exposed to cold plasma.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000461722500001	Publication Date	2019-01-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	4	Open Access	Not_Open_Access: Available from 31.01.2020
	Notes	H2020 Marie Skłodowska-Curie Actions, 743151 ; Fonds Wetenschappelijk Onderzoek, 11U5416N ;			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @UA @ admin @ c:irua:157688			Serial	5167
Permanent link to this record



	Author	Mefford, J.T.; Kurilovich, A.A.; Saunders, J.; Hardin, W.G.; Abakumov, A.M.; Forslund, R.P.; Bonnefont, A.; Dai, S.; Johnston, K.P.; Stevenson, K.J.
	Title	Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La_1-xSr_xCoO_3-\delta perovskite composite electrodes			Type	A1 Journal article
	Year	2019	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	21	Issue	6	Pages	3327-3338
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459584900049	Publication Date	2019-01-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	5	Open Access	OpenAccess
	Notes	; Financial support for this work was provided by the R. A. Welch Foundation (grants F-1529 and F-1319). S. D. was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ admin @ c:irua:158625			Serial	5244
Permanent link to this record



	Author	Serrano-Sevillano, J.; Reynaud, M.; Saracibar, A.; Altantzis, T.; Bals, S.; van Tendeloo, G.; Casas-Cabanas, M.
	Title	Enhanced electrochemical performance of Li-rich cathode materials through microstructural control			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	20	Pages	23112-23122
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The microstructural complexity of Li-rich cathode materials has so far hampered understanding the critical link between size, morphology and structural defects with both capacity and voltage fadings that this family of materials exhibits. Li2MnO3 is used here as a model material to extract reliable structure–property relationships that can be further exploited for the development of high-performing and long-lasting Li-rich oxides. A series of samples with microstructural variability have been prepared and thoroughly characterized using the FAULTS software, which allows quantification of planar defects and extraction of average crystallite sizes. Together with transmission electron microscopy (TEM) and density functional theory (DFT) results, the successful application of FAULTS analysis to Li2MnO3 has allowed rationalizing the synthesis conditions and identifying the individual impact of concurrent microstructural features on both voltage and capacity fadings, a necessary step for the development of high-capacity Li-ion cathode materials with enhanced cycle life.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000445220500071	Publication Date	2018-08-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	36	Open Access	OpenAccess
	Notes	This work was supported by the Spanish Ministerio de la Economı´a y de la Competitividad through the project IONSTORE (MINECO ref. ENE2016-81020-R). The research leading to these results has received funding from the European Union Seventh Framework Programme under Grant Agreement 312483 – ESTEEM2 (Integrated Infrastructure Initiative-I3). JSS and AS are grateful for computing time provided by the Spanish i2Basque Centers. MR acknowledges the Spanish State for its financial support through her post-doctoral grant Juan de la Cierva – Formacio´n (MINECO ref. FJCI-2014-19990) and her international mobility grant Jose´ Castillejos (MECD ref. CAS15/00354). S. B. acknowledges funding from the European Research Council (ERC starting grant #335078 Colouratom) and T. A. a postdoctoral grant from the Research Foundation Flanders (FWO). (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara			Approved	Most recent IF: 4.123
	Call Number	EMAT @ emat @c:irua:154782UA @ admin @ c:irua:154782			Serial	5062
Permanent link to this record



	Author	Bal, K.M.; Neyts, E.C.
	Title	Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	13	Pages	8456-8459
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	A number of recent computational material design studies based on density functional theory (DFT) calculations have put forward a new class of materials with electrically switchable chemical characteristics that can be exploited in the development of tunable gas storage and electrocatalytic applications. We find systematic flaws in almost every computational study of gas adsorption on polarized or charged surfaces, stemming from an improper and unreproducible treatment of periodicity, leading to very large errors of up to 3 eV in some cases. Two simple corrective procedures that lead to consistent results are proposed, constituting a crucial course correction to the research in the field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000428779700007	Publication Date	2018-03-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	8	Open Access	OpenAccess
	Notes	K. M. B. is funded as PhD fellow (aspirant) of the FWO-Flanders (Research Foundation – Flanders), Grant 11V8915N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:150357			Serial	4916
Permanent link to this record



	Author	Gorbanev, Y.; Verlackt, C.C.W.; Tinck, S.; Tuenter, E.; Foubert, K.; Cos, P.; Bogaerts, A.
	Title	Combining experimental and modelling approaches to study the sources of reactive species induced in water by the COST RF plasma jet			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	4	Pages	2797-2808
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The vast biomedical potential of cold atmospheric pressure plasmas (CAPs) is governed by the formation of reactive species. These biologically active species are formed upon the interaction of CAPs with the surroundings. In biological milieu, water plays an essential role. The development of biomedical CAPs thus requires understanding of the sources of the reactive species in aqueous media exposed to the plasma. This is especially important in case of the COST RF plasma jet, which is developed as a reference microplasma system. In this work, we investigated the formation of the OH radicals, H atoms and H2O2 in aqueous solutions exposed to the COST plasma jet. This was done by combining experimental and modelling approaches. The liquid phase species were analysed using UV-Vis spectroscopy and spin trapping with hydrogen isotopes and electron paramagnetic resonance (EPR) spectroscopy. The discrimination between the species formed from the liquid phase and the gas phase molecules was performed by EPR and 1H-NMR analyses of the liquid samples. The concentrations of the reactive species in the gas phase plasma were obtained using a zero-dimensional (0D) chemical kinetics computational model. A three-dimensional (3D) fluid dynamics model was developed to provide information on the induced humidity in the plasma effluent. The comparison of the experimentally obtained trends for the formation of the species as a function of the feed gas and effluent humidity with the modelling results suggest that all reactive species detected in our system are mostly formed in the gas phase plasma inside the COST jet, with minor amounts arising from the plasma effluent humidity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000423505500066	Publication Date	2018-01-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	23	Open Access	OpenAccess
	Notes	We are grateful to Volker Schulz-von der Gathen (Experimental Physics II: Application Oriented Plasma Physics, Ruhr-Universita¨t Bochum, Germany) for providing the COST RF plasma jet. We thank our colleagues at the University of Antwerp: Gilles Van Loon (Mechanical Workshop), Karen Leyssens (Research group PLASMANT), and Sylvia Dewilde (Department of Biomedical Sciences) for their help with the equipment. This work was funded by the European Marie Sklodowska-Curie Individual Fellowship ‘LTPAM’ within Horizon2020 (grant no. 657304). Stefan Tinck thanks the Fund for Scientific Research – Flanders (FWO) for supporting his work (grant no. 0880.212.840).			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:148365			Serial	4808
Permanent link to this record



	Author	Verlackt, C.C.W.; Van Boxem, W.; Bogaerts, A.
	Title	Transport and accumulation of plasma generated species in aqueous solution			Type	A1 Journal article
	Year	2018	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	20	Issue	10	Pages	6845-6859
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The interaction between cold atmospheric pressure plasma and liquids is receiving increasing attention for various applications. In particular, the use of plasma-treated liquids (PTL) for biomedical applications is of growing importance, in particular for sterilization and cancer treatment. However, insight into the underlying mechanisms of plasma–liquid interactions is still scarce. Here, we present a 2D fluid dynamics model for the interaction between a plasma jet and liquid water. Our results indicate that the formed reactive species originate from either the gas phase (with further solvation) or are formed at the liquid interface. A clear increase in the aqueous density of H2O2, HNO2/NO2- and NO3- is observed as a function of time, while the densities of O3, HO2/O2- and ONOOH/ONOO- are found to quickly reach a maximum due to chemical reactions in solution. The trends observed in our model correlate well with experimental observations from the literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000429286100009	Publication Date	2018-02-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	35	Open Access	OpenAccess
	Notes	The authors thank Petr Luke`s (Institute of Plasma Physics AS CR, Czech Republic) and Yury Gorbanev (UAntwerp, group PLASMANT) for the fruitful discussions regarding the chemistry in the model and the plasma–liquid interactions.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @c:irua:149557			Serial	4908
Permanent link to this record



	Author	Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V.
	Title	Observation of hidden atomic order at the interface between Fe and topological insulator Bi₂Te₃			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	45	Pages	30520-30532
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.'));
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000416054400023	Publication Date	2017-10-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076; 1463-9084	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	4	Open Access	OpenAccess
	Notes	; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ;			Approved	Most recent IF: 4.123
	Call Number	UA @ lucian @ c:irua:147659			Serial	4888
Permanent link to this record



	Author	Shirazi, M.; Bogaerts, A.; Neyts, E.C.
	Title	A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics			Type	A1 Journal article
	Year	2017	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	19	Issue	19	Pages	19150-19158
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis. The H-atoms at the surface can originate from the dissociative adsorption of H2 or CH4 molecules, determining the surface H-coverage. When a threshold H-coverage is passed, corresponding to 1.00 ML for the crystalline Ni(111) surface, the surface-bound H-atoms start to diffuse to the subsurface. A similar threshold coverage is observed for the interstitial H-coverage. Once the interstitial sites are filled up with a coverage above 1.00 ML of H, dissolution of interstitial H-atoms to the layer below the interstitial sites will be initiated. Hence, by applying a high pressure or inducing a reactive plasma and high temperature, increasing the H-flux to the surface, a large amount of hydrogen can diffuse in a crystalline metal like Ni and can be absorbed. The formation of metal hydride may modify the entire reaction kinetics of the system. Equivalently, the H-atoms in the bulk can easily go back to the surface and release a large amount of heat. In a plasma process, H-atoms are formed in the plasma, and therefore the energy barrier for dissociative adsorption is dismissed, thus allowing achievement of the threshold coverage without applying a high pressure as in a thermal process. As a result, depending on the crystal plane and type of metal, a large number of H-atoms can be dissolved (absorbed) in the metal catalyst, explaining the high efficiency of plasma-assisted catalytic reactions. Here, the mechanism of H-dissolution is established as a chemical identifier for the investigation of the reaction kinetics of a chemical process.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000406334300034	Publication Date	2017-06-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	10	Open Access	OpenAccess
	Notes	Financial support from the Reactive Atmospheric Plasma processIng – eDucation (RAPID) network, through the EU 7th Framework Programme (grant agreement no. 606889), is gratefully acknowledged. The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government department (EWI) and the Universiteit Antwerpen.			Approved	Most recent IF: 4.123
	Call Number	PLASMANT @ plasmant @ c:irua:144794			Serial	4633
Permanent link to this record