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Online Research @ Cardiff
Browse by Current Cardiff authors
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Number of items: 54.
Kitchamsetti, Narasimharao, Ramteke, Mrunmay S., Rondiya, Sachin R., Mulani, Sameena R., Patil, Madhuri S., Cross, Russell W., Dzade, Nelson Y. and Devan, Rupesh S.
2021.
DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants.
Journal of Alloys and Compounds
855
(P1)
, 157337.
10.1016/j.jallcom.2020.157337
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Kigozi, Moses, Kali, Ravi, Bello, Abdulhakeem, Padya, Balaji, Kalu-Uka, Godwin Mong, Wasswa, John, Jain, Pawan Kumar, Onwualu, Peter Azikiwe and Dzade, Nelson Yaw
2020.
Modified activation process for supercapacitor electrode materials from African maize cob.
Materials
13
(23)
, 5412.
10.3390/ma13235412
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Mandlik, Nandkumar T., Sahare, P.D., Rondiya, Sachin R., Dzade, Nelson Y., Deore, A.V., Dahiwale, S.S. and Dhole, S.D.
2020.
Characteristics of K2Ca2(SO4)3:Eu TLD nanophosphor for its applications in electron and gamma rays dosimetry.
Optical Materials
109
, 110272.
10.1016/j.optmat.2020.110272
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Escobar Steinvall, Simon, Stutz, Elias Z., Paul, Rajrupa, Zamani, Mahdi, Dzade, Nelson Y., Piazza, Valerio, Friedl, Martin, de Mestral, Virginie, Leran, Jean-Baptiste, Zamani, Reza R. and Fontcuberta i Morral, Anna
2020.
Towards defect-free thin films of the earth-abundant absorber zinc phosphide by nanopatterning.
Nanoscale Advances
10.1039/D0NA00841A
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Botchway, Cecil H., Tia, Richard, Adei, Evans, O'Malley, Alexander J., Dzade, Nelson Y., Hernandez-Tamargo, Carlos and de Leeuw, Nora H.
2020.
Influence of topology and brønsted acid site presence on methanol diffusion in zeolites beta and MFI.
Catalysts
10
(11)
, 1342.
10.3390/catal10111342
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Dzade, Nelson Y.
2020.
CO2 and H2O coadsorption and reaction on the low-index surfaces of tantalum nitride: a first-principles DFT-D3 investigation.
Catalysts
10
(10)
, 1217.
10.3390/catal10101217
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Yashwanth, H.J., Rondiya, Sachin R., Dzade, Nelson Y., Dhole, S.D., Phase, D.M. and Hareesh, K.
2020.
Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach.
Vacuum
180
, 109589.
10.1016/j.vacuum.2020.109589
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Oropeza, Freddy E., Dzade, Nelson Y., Pons-Martí, Amalia, Yang, Zhenni, Zhang, Kelvin H. L., de Leeuw, Nora H., Hensen, Emiel J. M. and Hofmann, Jan P.
2020.
Electronic structure and interface energetics of CuBi2O4 photoelectrodes.
Journal of Physical Chemistry C
124
(41)
, pp. 22416-22425.
10.1021/acs.jpcc.0c08455
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Rondiya, Sachin R., Karbhal, Indrapal, Jadhav, Chandradip D., Nasane, Mamta P., Davies, Thomas E., Shelke, Manjusha V., Jadkar, Sandesh R., Chavan, Padmakar G. and Dzade, Nelson Y.
2020.
Uncovering the origin of enhanced field emission properties of rGO–MnO2 heterostructures: a synergistic experimental and computational investigation.
RSC Advances
10
(43)
, pp. 25988-25998.
10.1039/D0RA03360J
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Wu, Longfei, Dzade, Nelson Y., Chen, Ning, van Dijk, Bas, Balasubramanyam, Shashank, Sharma, Akhil, Gao, Lu, Hetterscheid, Dennis G. H., Hensen, Emiel J. M., Bol, Ageeth A., De Leeuw, Nora H. and Hofmann, Jan P.
2020.
Cu electrodeposition on nanostructured MoS2 and WS2 and implications for HER active site determination.
Journal of The Electrochemical Society
167
(11)
, 116517.
10.1149/1945-7111/aba5d8
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Kamble, Mahesh M., Rondiya, Sachin R., Bade, Bharat R., Kore, Kiran B., Nasane, Mamta P., Dzade, Nelson Y., Funde, Adinath M. and Jadkar, Sandesh R.
2020.
Optical, structural and morphological study of CdS nanoparticles: Role of sulphur source.
Nanomaterials and Energy
9
(1)
10.1680/jnaen.19.00041
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Rondiya, Sachin R., Jadhav, Yogesh, Dzade, Nelson Y., Ahammed, Raihan, Goswami, Tanmay, De Sarkar, Abir, Jadkar, Sandesh, Haram, Santosh and Ghosh, Hirendra N.
2020.
Experimental and theoretical study into interface structure and band alignment of the Cu2Zn1–xCdxSnS4 heterointerface for photovoltaic applications.
ACS Applied Energy Materials
3
(6)
, pp. 5153-5162.
10.1021/acsaem.9b02314
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| Mandlik, Nandkumar T., Rondiya, Sachin R., Dzade, Nelson Y., Kulkarni, M.S., Sahare, P.D., Bhatt, B.C. and Dhole, S.D. 2020. Thermoluminescence, photoluminescence and optically stimulated luminescence characteristics of CaSO4:Eu phosphor: experimental and density functional theory (DFT) investigations. Journal of Luminescence 221 , 117051. 10.1016/j.jlumin.2020.117051 |
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Baviskar, Prashant K., Rondiya, Sachin R., Patil, Girish P., Sankapal, Babasaheb R., Pathan, Habib M., Chavan, Padmakar G. and Dzade, Nelson Y.
2020.
ZnO/CuSCN nano-heterostructure as a highly efficient field emitter: a combined experimental and theoretical investigation.
ACS Omega
5
(12)
, pp. 6715-6724.
10.1021/acsomega.0c00006
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Amakali, Theopolina, Daniel, Likius. S., Uahengo, Veikko, Dzade, Nelson Y. and de Leeuw, Nora H.
2020.
Structural and optical properties of ZnO thin films prepared by molecular precursor and sol-gel methods.
Crystals
10
(2)
, -.
10.3390/cryst10020132
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Bade, Bharat R., Rondiya, Sachin R., Jadhav, Yogesh A., Kamble, Mahesh M., Barma, Sunil V., Jathar, Sagar B., Nasane, Mamta P., Jadkar, Sandesh R., Funde, Adinath M. and Dzade, Nelson Y.
2020.
Investigations of the structural, optoelectronic and band alignment properties of Cu2ZnSnS4 prepared by hot-injection method towards low-cost photovoltaic applications.
Journal of Alloys and Compounds
854
, 157093.
10.1016/j.jallcom.2020.157093
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Rondiya, Sachin R., Jadhav, Chandradip D., Chavan, Padmakar G. and Dzade, Nelson Y.
2020.
Enhanced field emission properties of Au/SnSe nano-heterostructure: a combined experimental and theoretical investigation.
Scientific Reports
10
, 2358.
10.1038/s41598-020-58840-8
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Eya, Henry Igwebuike, Ntsoenzok, Esidor and Dzade, Nelson Y.
2020.
First-principles investigation of the structural, elastic, electronic, and optical properties of α– and β–SrZrS3: implications for photovoltaic applications.
Materials
13
(4)
, 978.
10.3390/ma13040978
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| Dzade, Nelson Y. 2020. First-principles insights into the interface chemistry between 4-Aminothiophenol and Zinc Phosphide (Zn3P2) nanoparticles. ACS Omega 5 (2) 10.1021/acsomega.9b02736 |
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Dzade, Nelson Y.
2020.
Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation.
Physical Chemistry Chemical Physics
22
(3)
10.1039/C9CP03902C
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Botchway, Cecil H., Tia, Richard, Evans, Adei, Dzade, Nelson Y. and de Leeuw, Nora
2020.
H-FER-Catalysed conversion of methanol to ethanol and dimethyl ether: a first-principles DFT study.
South African Journal of Chemistry
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Odeke, Bonaventure A., Chung, Gyang D., Fajemisin, Jesutofunmi A., Suraj, Kabir S., Tonui, Denis K., Tobi, Ayinla R., Bewaale, Thomas C., Ajibola, Jamiu A. and Dzade, Nelson Y.
2020.
Electronic structure and surface properties of copper thiocyanate: a promising hole transport material for organic photovoltaic cells.
Materials
13
(24)
, 5765.
10.3390/ma13245765
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Nyepetsi, M., Mbaiwa, F., Oyetunji, O.A., Dzade, N.Y. and De Leeuw, N.H.
2020.
The carbonate-catalysed transesterification of sunflower oil for biodiesel production: in situ monitoring and density functional theory calculations.
South African Journal of Chemistry
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| King, Helen E., Salisbury, Alistair, Huijsmans, Jasper, Dzade, Nelson Y. and Plümper, Oliver 2019. Influence of inorganic solution components on lithium carbonate crystal growth. Crystal Growth and Design 19 (12) , pp. 6994-7006. 10.1021/acs.cgd.9b00782 |
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Rondiya, Sachin, Jadhav, Yogesh, Nasane, Mamta, Jadkar, Sandesh and Dzade, Nelson Y.
2019.
Interface structure and band alignment of CZTS/CdS heterojunction: An experimental and first-principles DFT investigation.
Materials
12
(24)
, 4040.
10.3390/ma12244040
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Bade, Bharat R., Rondiya, Sachin, Bhopale, Somnath R., Dzade, Nelson Y., Kamble, Mahesh M., Rokade, Avinash, Nasane, Mamta P., More, Mahendra A., Jadkar, Sandesh R. and Funde, Adinath M.
2019.
Correction to: Investigation of growth mechanism for highly oriented TiO2 nanorods: the role of reaction time and annealing temperature.
SN Applied Sciences
1
(10)
, p. 1195.
10.1007/s42452-019-1208-7
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| Wu, Longfei, Longo, Alessandro, Dzade, Nelson Y., Sharma, Akhil, Hendrix, Marco M. R. M., Bol, Ageeth A., De Leeuw, Nora H., Hensen, Emiel J. M. and Hofmann, Jan Philipp 2019. The origin of high activity of amorphous MoS2 in the hydrogen evolution reaction. ChemSusChem 12 (19) , pp. 4383-4389. 10.1002/cssc.201901811 |
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| Bade, Bharat R., Rondiya, Sachin, Bhopale, Somnath R., Dzade, Nelson Y., Kamble, Mahesh M., Rokade, Avinash, Nasane, Mamta P., More, Mahendra A., Jadkar, Sandesh R. and Funde, Adinath M. 2019. Investigation of growth mechanism for highly oriented TiO2 nanorods: the role of reaction time and annealing temperature. SN Applied Sciences 1 (9) , 1073. 10.1007/s42452-019-0978-2 |
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| Jossou, Ericmoore, Malakkal, Linu, Dzade, Nelson, Claisse, Antoine, Szpunar, Barbara and Szpunar, Jerzy 2019. DFT + U study of the adsorption and dissociation of water on clean, defective, and oxygen-covered U3Si2{001}, {110}, and {111} surfaces. Journal of Physical Chemistry C 123 (32) , pp. 19453-19467. 10.1021/acs.jpcc.9b03076 |
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Wu, Longfei, Dzade, Nelson Y., Yu, Miao, Mezari, Brahim, van Hoof, Arno J. F., Friedrich, Heiner, de Leeuw, Nora H., Hensen, Emiel J. M. and Hofmann, Jan P.
2019.
Unraveling the role of lithium in enhancing the hydrogen evolution activity of MoS2: intercalation versus adsorption.
ACS Energy Letters
4
(7)
, pp. 1733-1740.
10.1021/acsenergylett.9b00945
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| Živković, Aleksandar, Farkas, Barbara, Uahengo, Veikko, De Leeuw, Nora H and Dzade, Nelson Y 2019. First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications. Journal of Physics: Condensed Matter 31 (26) , -. 10.1088/1361-648X/ab111c |
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| Menkah, Elliot S., Dzade, Nelson Y., Tia, Richard, Adei, Evans and de Leeuw, Nora H. 2019. Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study. Applied Surface Science 480 , pp. 1014-1024. 10.1016/j.apsusc.2019.02.128 |
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| Wu, Longfei, van Hoof, Arno J. F., Dzade, Nelson Y., Gao, Lu, Richard, Marie-Ingrid, Friedrich, Heiner, De Leeuw, Nora H., Hensen, Emiel J. M. and Hofmann, Jan P. 2019. Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering. Physical Chemistry Chemical Physics 21 (11) , pp. 6071-6079. 10.1039/C9CP00722A |
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| Aniagyei, Albert, Dzade, Nelson Y., Tia, Richard, Adei, Evans, Catlow, C. R. A. and de Leeuw, Nora H. 2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20 (45) , p. 28685. 10.1039/C8CP02137F |
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| Dzade, Nelson Y. and de Leeuw, Nora H. 2018. Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite. Environmental Science: Processes and Impacts 20 (6) , pp. 977-987. 10.1039/C7EM00608J |
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| Santos-Carballal, David, Roldan Martinez, Alberto, Dzade, Nelson Y. and De Leeuw, Nora H. 2018. Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376 (2110) , 20170065. 10.1098/rsta.2017.0065 |
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| Jossou, Ericmoore, Eduok, Ubong, Dzade, Nelson Y., Szpunar, Barbara and Szpunar, Jerzy A. 2018. Oxidation behaviour of U3Si2: an experimental and first principles investigation. Physical Chemistry Chemical Physics 20 (7) , pp. 4708-4720. 10.1039/C7CP07154J |
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Dzade, Nelson and De Leeuw, Nora H.
2018.
Adsorption and desulfurization mechanism of thiophene on layered FeS (001), (011) and (111) surfaces: A DFT-D2 study.
Journal of Physical Chemistry C
122
(1)
, pp. 359-370.
10.1021/acs.jpcc.7b08711
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Dzade, Nelson Y. and de Leeuw, Nora H.
2017.
Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2).
Physical Chemistry Chemical Physics
19
(40)
, pp. 27478-27488.
10.1039/C7CP04413E
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| Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, Charles Richard A. and De Leeuw, Nora 2017. CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics 19 (29) , pp. 19478-19486. 10.1039/C7CP03466K |
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Dzade, Nelson Y., Roldan Martinez, Alberto and De Leeuw, Nora H.
2017.
Structures and properties of As(OH)3 adsorption complexes on hydrated mackinawite (FeS) surfaces: A DFT-D2 study.
Environmental Science & Technology
51
(6)
, pp. 3461-3470.
10.1021/acs.est.7b00107
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Wu, Longfei, Dzade, Nelson Y., Gao, Lu, Scanlon, David O., Öztürk, Zafer, Hollingsworth, Nathan, Weckhuysen, Bert M., Hensen, Emiel J. M., de Leeuw, Nora H. and Hofmann, Jan P.
2016.
Enhanced photoresponse of FeS2 films: the role of marcasite-pyrite phase junctions.
Advanced Materials
28
(43)
, pp. 9602-9607.
10.1002/adma.201602222
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| Dzade, Nelson, Roldan Martinez, Alberto and De Leeuw, Nora 2016. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS). Journal of Physical Chemistry C 120 (38) , pp. 21441-21450. 10.1021/acs.jpcc.6b06122 |
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| Dzade, Nelson, Roldan Martinez, Alberto and De Leeuw, Nora 2016. Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study. Physical Chemistry Chemical Physics 18 (47) , pp. 32007-32020. 10.1039/C6CP05913A |
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| Dzade, Nelson, Roldan Martinez, Alberto and de Leeuw, Nora 2016. DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). Journal of Chemical Physics 144 (17) , 174704. 10.1063/1.4947588 |
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| Awuah, Joel B., Dzade, Nelson, Tia, Richard, Adei, Evans, Kwakye-Awuah, Bright, Catlow, Charles Richard and de Leeuw, Nora 2016. A density functional theory study of arsenic immobilization by the Al(iii)-modified zeolite clinoptilolite. Physical Chemistry Chemical Physics 18 (16) , pp. 11297-11305. 10.1039/C6CP00190D |
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| Dzade, Nelson Y., Roldan Martinez, Alberto and de Leeuw, Nora H. 2015. Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): a dispersion-corrected DFT study. Journal of Chemical Physics 143 (9) , 94703. 10.1063/1.4929470 |
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| Dzade, N. Y., Roldan, A. and de Leeuw, N. H. 2014. The surface chemistry of NOx on mackinawite (FeS) surfaces: a DFT-D2 study. Physical Chemistry Chemical Physics 16 (29) , pp. 15444-15456. 10.1039/c4cp01138d |
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| Tafreshi, Saeedeh S., Roldan Martinez, Alberto, Dzade, Nelson and de Leeuw, Nora H. 2014. Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study. Surface Science 622 , pp. 1-8. 10.1016/j.susc.2013.11.013 |
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| Dzade, Nelson, Roldan Martinez, Alberto and de Leeuw, Nora 2014. A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3) surfaces. Minerals 4 (1) , pp. 89-115. 10.3390/min4010089 |
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| Dzade, Nelson Y., Roldan Martinez, Alberto and De Leeuw, Nora H. 2013. Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. The Journal of Chemical Physics 139 (12) , 124708. 10.1063/1.4822040 |
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| Dzade, Nelson Y., Obodo, Kingsley O., Adjokatse, Sampson K., Ashu, Akosa C., Amankwah, Emmanuel, Atiso, Clement D., Bello, Abdulhakeem A., Igumbor, Emmanuel, Nzabarinda, Stany B., Obodo, Joshua T., Ogbuu, Anthony O., Femi, Olu Emmanuel, Udeigwe, Josephine O. and Waghmare, Umesh V. 2010. Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet. Journal of Physics: Condensed Matter 22 (37) , 375502. 10.1088/0953-8984/22/37/375502 |
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