[91] Lu, Q., Wang, Z., Ren, Y., ZHao, Y., He, J., Luo, X., Sun, Y., Ivanov, B., Kimel, A., Sheng, Z., Ultrafast Opto-Magnetism of α-MnTe Altermagnet. (submission)
[90] Zhou, Z., Sharma, S., He, J., Ultrafast all-optical control of magnetization in g-wave altermagnet CrSb. Physical Review B, 113, 064434, 2026; (arXiv preprint arXiv:2509.14991)
[89] Wu, Y., Zheng, F., Guo, S. D., Frauenheim, T., Zhou, Z., He, J. Laser-induced ultrafast magnetic phase transition in 2D van der Waals antiferromagnetic heterostructures. Advanced Science, e15533, (2026)
[88] Zhou, Z., Sharma, S. Dewhurst, J.K., and He, J., Magnetizing altermagnets by ultrafast asymmetric spin dynamics. arXiv preprint arXiv:2502.01258. (2025)
[87] Zhou, Z. and He, J., Ultrafast Spin Dynamics beyond s-Wave Magnets: A Universal Polarization Dependence. Nano Letters, 25(44),15978-15984 (2025).
[86] Li, S., Wang, R., Frauenheim, T., Zhou, Z., He, J., Asymmetric Spin Canting and Demagnetization Dynamics Driven by Laser Fields in Two-dimensional Altermagnets. Nano Letters, (Accepted)
[85] Zhang, L, Ren, Z., Sun, Li, Gao, Y., He, J., Gao, G., When Energy and Information Revolutions Meet 2D Janus. (review), Applied Physics Reviews 12 (4), (2025)
[84] Li, S., Wang, R., Frauenheim, T., Guo, S., Zhou, Z., He, J. The Journal of Physical Chemistry Letters, 16, 11128-11133 (2025)
[83] Zhang, L., Ni, G., He, J. and Gao, G., Above room temperature multiferroic tunnel junction with the altermagnetic metal CrSb. Physical Review B, 112, 064401 (2025)
[82] Dong, F,, Zheng, K., Li, H., He, J., Lyu, P., Machine learning augmented design of 2D magnet with planar cyclo- tetranitrogen: Ambient thermal stability from quantum to mesoscale, npj Computational Materials, 11, 286 (2025)
[81] Wang, Z., Shi, Y., Pan, Y., Li, M., Wang, X., Zhang, Z., Zhu, X., Hua, F., You, Q., Hu, C., He, J., Ye, Y., Liang, W., Valley resolved dynamics of phonon bottleneck in semiconductor molybdenum ditelluride. Computational Physics, 8, 345, (2025).
[80] Huo, Y., Li, S., Yan, L., Li, N., Zou, J., He, J., Zhou, T., Frauenheim, T., Tretiak, S. and Zhou, L., Ultrafast Laser-Induced Spin Dynamics in All-Semiconductor Ferromagnetic CrSBr–Phosphorene Heterostructures. The Journal of Physical Chemistry Letters, 16, 782-788 (2025)
[79] Wu, B., Mazánek, V., Li, M., Veselý, M., Wei, Q., Jan, L., Oliveira, F.M., Zheng, L., Li, H., Kundrat, V., Zálešák, J., Regner,. J., Gusmão, R., He,. J., Hartman, T., Ashtiani, S., Ying, Y., and Zálešák, J., Glue-assisted exfoliation of two-dimensional sulfur-rich niobium thiophosphate (Nb4P2S2) for sulfur-equivalent electrode study in lithium storage. Nanoscale Advances, 7, 1860-1871. (2025)
[78] Zhou, Z., Wu, Y., He, J., Frauenheim, T. and Prezhdo, O.V.,Enhancing Extraction and Suppressing Cooling of Hot Electrons in Lead Halide Perovskites by Dipolar Surface Passivation. Journal of the American Chemical Society, 146(43), 29905-29912, (2024).
[77] Zhou, Z., Li, M., Frauenheim, T. and He, J.,Controlling Ultrafast Magnetization Dynamics via Coherent Phonon Excitation in a Ferromagnet Monolayer. Nano Letters, 24, 12062-12069 (2024)
[76] Li, S., Wang, R., Frauenheim, T. and He, J., Optical-Helicity-Dependent Orbital and Spin Dynamics in Two-Dimensional Ferromagnets. The Journal of Physical Chemistry Letters, 15(22), 5939-5946 (2024)
[75] Guo, Y., Zhang, Y., Liu, Q.L., Zhou, Z., He, J., Yuan, S., Heine, T. and Wang, J., Laser-induced ultrafast spin injection in all-semiconductor magnetic CrI3/WSe2 heterobilayer. ACS Nano, 18(18), 11732-11739, (2024)
[74] Qu, Y., Liao, Y., He, J., Chen, Y. and Yao, G., High-temperature intrinsic two-dimensional-XY ferromagnetism and strong magnetoelastic coupling in tetragonal monolayer MnGe. The Journal of Physical Chemistry C, 128(11), 4631-4638 (2024).
[73] He, J., Frauenheim, T. and Li, S., Ultrafast Chiral Precession of Spin and Orbital Angular Momentum Induced by Circularly Polarized Laser Pulse in Elementary Ferromagnets. The Journal of Physical Chemistry Letters, 15(9), 2493-2498 (2024).
[72] Li, M., Zhao, M., Wu, B., Mourdikoudis, S., Wei, S., Oliveira, F.M., He, J., Děkanovský, L., Luxa, J., Yang, S. and Sofer, Z., Rational design of crystalline/amorphous nickel manganese phosphate octahydrate heterostructure for high-performance aqueous and all-solid-state asymmetric supercapacitors. Chemical Engineering Journal, 482,148895 (2024).
[71] Wu, B., Li, M., Mazánek, V., Liao, Z., Ying, Y., Oliveira, F.M., Dekanovsky, L., Jan, L., Hou, G., Antonatos, N., Wei, Q., Li, M., Pal, B., He, J., Koňáková, D., Vejmělková, E., Sofer, Z., In Situ Vanadium‐Deficient Engineering of V2C MXene: A Pathway to Enhanced Zinc‐Ion Batteries. Small Methods, 8(9), 2301461 (2024).
[70] Li, M. and He, J., Terahertz Laser Pulse Boosts Interlayer Spin Transfer in Two-Dimensional van der Waals Magnetic Heterostructures. The Journal of Physical Chemistry Letters, 14(50), 11274-11280 (2023).
[69] He, J., Li, S., Frauenheim, T. and Zhou, Z., Ultrafast laser pulse induced transient ferrimagnetic state and spin relaxation dynamics in two-dimensional antiferromagnets. Nano Letters, 23(17), 8348-8354 (2023).
[68] Li, S., Frauenheim, T. and He, J., Quantum anomalous valley Hall effect in ferromagnetic MXenes with asymmetric functionalization. Nanoscale, 15(42), 16992-16997 (2023).
[67] Zhou, Z., Zheng, Z., He, J., Wang, J., Prezhdo, O.V. and Frauenheim, T., Ultrafast laser control of antiferromagnetic–ferrimagnetic switching in two-dimensional ferromagnetic semiconductor heterostructures. Nano Letters, 23(12), 5688-5695 (2023).
[66] Zhou, Z., He, J., Frauenheim, T., Prezhdo, O.V. and Wang, J., Control of hot carrier cooling in lead halide perovskites by point defects. Journal of the American Chemical Society, 144(39),18126-18134 (2022).
[65] Li, S., Zhou, L., Frauenheim, T. and He, J., Light-controlled ultrafast magnetic state transition in antiferromagnetic–ferromagnetic van der Waals heterostructures. The Journal of Physical Chemistry Letters, 13(26), 6223-6229 (2022).
[64] He, J., Li, S., Zhou, L. and Frauenheim, T., 2022. Ultrafast light-induced ferromagnetic state in transition metal dichalcogenides monolayers. The Journal of Physical Chemistry Letters, 13(12), 2765-2771 (2022).
[63] Yan, L., Zhu, J., Wang, B.T., He, J., Song, H.Z., Chu, W., Tretiak, S. and Zhou, L., Two dimensional MOene: From superconductors to direct semiconductors and Weyl fermions. Nano Letters, 22(13), 5592-5599 (2022).
[62] Li, Q.Q., Yan, L., Chu, W., He, J., Luo, H., Frauenheim, T., Tretiak, S. and Zhou, L., Control of polaronic behavior and carrier lifetimes via metal and anion alloying in chalcogenide perovskites. The Journal of Physical Chemistry Letters, 13(22), 4955-4962 (2022).
[61] Wang, G., He, J., Wang, X., Zhang, Z. and Ang, Y.S., Design of two-dimensional functional materials and nanodevices. Frontiers in Materials, 9, 976642 (2022). (Guest Editor)
[60] Rajput, K., He, J., Frauenheim, T. and Roy, D.R., Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases. Journal of Hazardous Materials, 422, 126761 (2022).
[59] Zhao, S., Zheng, Y., Wang, J., Han, G., He, J., Chen, Y., Xu, C., Frauenheim, T. and Li, M., Enabling deep conversion reactions by weakening molybdenum-oxygen bonds through K+ pre-intercalation. Electrochimica Acta, 425, 140694 (2022).
[58] He, J., Li, S., Bandyopadhyay, A. and Frauenheim, T., 2021. Unravelling photoinduced interlayer spin transfer dynamics in two-dimensional nonmagnetic-ferromagnetic van der Waals heterostructures. Nano Letters, 21(7), 3237-3244 (2021).
[57] Zhou, Y., Zhou, L. and He, J., 2D Nb3SBr7 and Ta3SBr7: Experimentally Achievable Janus Photocatalysts with Robust Coexistence of Strong Optical Absorption, Intrinsic Charge Separation, and Ultrahigh Solar-to-Hydrogen Efficiency. ACS Applied Materials & Interfaces, 14(1), 1643-1651 (2021).
[56] Yu, X., Zhao, G., Liu, C., Wu, C., Huang, H., He, J. and Zhang, N., A MoS2 and graphene alternately stacking van der Waals heterostructure for Li+/Mg2+ Co‐intercalation. Advanced Functional Materials, 31(42), 2103214, (2021).
[55] Bandyopadhyay, A., Bacaksiz, C., He, J. and Frauenheim, T., Tuning Magnetic Anisotropy in Two-Dimensional Metal–Semiconductor Janus van der Waals Heterostructures. The Journal of Physical Chemistry Letters, 12(46), 11308-11315, (2021).
[54] Li, D., Li, S., Zhong, C. and He, J., Tuning magnetism at the two-dimensional limit: A theoretical perspective. Nanoscale, 13(47), 19812-19827 (2021).
[53] Li, D., Frauenheim, T. and He, J., Robust giant magnetoresistance in 2D van der Waals molecular magnetic tunnel junctions. ACS Applied Materials & Interfaces, 13(30), 36098-36105 (2021).
[52] Li, S., He, J., Grajciar, L. and Nachtigall, P., Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling. Journal of Materials Chemistry C, 9(34), 11132-11141 (2021).
[51] Li, S., He, J., Nachtigall, P., Grajciar, L. and Brivio, F., Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS 4) nanowires with carriers induces half-metallicity. Journal of Materials Chemistry C, 9(9), 3122-3128 (2021).
[50] Zhang, L., Zheng, Y., Wang, J., Geng, Y., Zhang, B., He, J., Xue, J., Frauenheim, T. and Li, M., Ni/Mo Bimetallic‐Oxide‐Derived Heterointerface‐Rich Sulfide Nanosheets with Co‐Doping for Efficient Alkaline Hydrogen Evolution by Boosting Volmer Reaction. Small, 17(10), 2006730 (2021).
[49] Wang, J., He, J., Odunmbaku, G.O., Zhao, S., Gou, Q., Han, G., Xu, C., Frauenheim, T. and Li, M., Regulating the electronic structure of ReS2 by Mo doping for electrocatalysis and lithium storage. Chemical Engineering Journal, 414, 128811 (2021).
[48] He, J. and Frauenheim, T., Optically driven ultrafast magnetic order transitions in two-dimensional ferrimagnetic MXenes. The Journal of Physical Chemistry Letters, 11(15), 6219-6226 (2020).
[47] Yan, L., Liu, P.F., Li, H., Tang, Y., He, J., Huang, X., Wang, B.T. and Zhou, L., Theoretical dissection of superconductivity in two-dimensional honeycomb borophene oxide B2O crystal with a high stability. npj Computational Materials, 6(1), 94 (2020).
[46] He, J., Lyu, P. and Nachtigall, P., Two-dimensional tetragonal GaOI and InOI sheets: In-plane anisotropic optical properties and application to photocatalytic water splitting. Catalysis Today, 340,178-182 (2020).
[45] Zhou, Y., Zhou, L., He, J. and Frauenheim, T., Inartificial two-dimensional Ge4Se9 janus structures with appropriate direct band gaps and intrinsic polarization boosted charge separation for photocatalytic water splitting. The Journal of Physical Chemistry Letters, 11(8), 3095-3102 (2020).
[44] Ying, P., Li, M., Yu, F., Geng, Y., Zhang, L., He, J., Zheng, Y. and Chen, R., Band gap engineering in an efficient solar-driven interfacial evaporation system. ACS applied materials & interfaces, 12(29), 32880-32887 (2020).
[43] Wang, K., He, J., Zhang, M., Wang, H. and Zhang, G., Magnon–phonon interaction in antiferromagnetic two-dimensional MXenes. Nanotechnology, 31(43), 435705 (2020).
[42] Rassekh, M., He, J., Shayesteh, S.F. and Palacios, J.J., Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations. Computational Materials Science, 183, 109820 (2020).
[41] He, J., Ding, G., Zhong, C., Li, S., Li, D. and Zhang, G., Cr 2 TiC 2-based double MXenes: novel 2D bipolar antiferromagnetic semiconductor with gate-controllable spin orientation toward antiferromagnetic spintronics. Nanoscale, 11(1), pp.356-364. (citation >140)
[40] He, J., Ding, G., Zhong, C., Li, S., Li, D. and Zhang, G., Remarkably enhanced ferromagnetism in a super-exchange governed Cr 2 Ge 2 Te 6 monolayer via molecular adsorption. Journal of Materials Chemistry C, 7(17), 5084-5093 (2019).
[39] He, J., Li, D., Ying, Y., Feng, C., He, J., Zhong, C., Zhou, H., Zhou, P. and Zhang, G., Orbitally driven giant thermal conductance associated with abnormal strain dependence in hydrogenated graphene-like borophene. npj Computational Materials, 5(1), 47 (2019).
[38] Ding, G., Li, S. and He, J., Origins of promising thermoelectric performance in quaternary selenide BaAg2SnSe4. Applied Physics Express, 12(7), 071006 (2019).
[37] Zhong, C., Wu, W., He, J., Ding, G., Liu, Y., Li, D., Yang, S.A. and Zhang, G., Two-dimensional honeycomb borophene oxide: strong anisotropy and nodal loop transformation. Nanoscale, 11(5), 2468-2475 (2019).
[36] Li, S., He, J., Nachtigall, P., Grajciar, L. and Brivio, F., Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization. Physical Chemistry Chemical Physics, 21(46), 25802-25808 (2019).
[35] Zhong, C., Zhang, W., Ding, G. and He, J., Three-dimensional graphene networks modified with acetylenic linkages for high-performance optoelectronics and Li-ion battery anode material. Carbon, 154, 478-484 (2019).
[34] Tao, P., He, J., Shen, T., Hao, Y., Yan, J., Huang, Z., Xu, X., Li, M. and Chen, Y., 2019. Nitrogen‐doped MoS2 foam for fast sodium ion storage. Advanced materials interfaces, 6(13), 1900460 (2019).
[33] Jiao, N., Zhou, P., He, C., He, J., Liu, X. and Sun, L., Low‐Energy GeP Monolayers with Natural Type‐II Homojunctions for SunLight‐Driven Water Splitting. physica status solidi (RRL)–Rapid Research Letters, 13(12), 1900470 (2019).
[32] Wang, J., Zhang, L., Sun, K., He, J., Zheng, Y., Xu, C., Zhang, Y., Chen, Y. and Li, M., Improving ionic/electronic conductivity of MoS2 Li-ion anode via manganese doping and structural optimization. Chemical Engineering Journal, 372, 665-672 (2019).
[31] Zhou, Y. and He, J., CuTe2Cl Monolayer: An Unexplored 2D Hybrid Structure with the Coexistence of Remarkable Charge Separation and Visible Light Absorption. physica status solidi (RRL)–Rapid Research Letters, 14(3), 1900554 (2019).
[30] He, J. and Li, S., Two-dimensional Janus transition-metal dichalcogenides with intrinsic ferromagnetism and half-metallicity. Computational Materials Science, 152, 151-157 (2018). (citation > 100)
[29] Li, D., He, J., Ding, G., Tang, Q., Ying, Y., He, J., Zhong, C., Liu, Y., Feng, C., Sun, Q. and Zhou, H., Borophene: Stretch‐Driven Increase in Ultrahigh Thermal Conductance of Hydrogenated Borophene and Dimensionality Crossover in Phonon Transmission, Advanced Functional Materials, 28(31), 1870213 (2018).
[28] Ding, G., He, J., Cheng, Z., Wang, X. and Li, S., Low lattice thermal conductivity and promising thermoelectric figure of merit of Zintl type TlInTe 2. Journal of Materials Chemistry C, 6(48), 13269-13274 (2018).
[27] Li, D., Chen, Y. and He, J., A novel class of one-dimensional Ta 4 TMTe 4 (TM= Cr, Fe, Co and Ni) compounds with strain-switched magnetic states. Physical Chemistry Chemical Physics, 20(10), 6990-6995 (2018).
[26] Ding, G., He, J., Gao, G.Y. and Yao, K., Two-dimensional MoS2-MoSe2 lateral superlattice with minimized lattice thermal conductivity. Journal of Applied Physics, 124(16) (2018).
[25] Zhang, L., Li, M., Zou, A., Yu, S.H., Xiong, T., Wang, L., He, J., Fu, Q., Sun, K., Chua, D.H. and Xue, J., Synergistically configuring intrinsic activity and fin-tube-like architecture of Mn-doped MoS2-based catalyst for improved hydrogen evolution reaction. ACS Applied Energy Materials, 2(1), 493-502 (2018).
[24] Zhi, Y., Wang, G., Bo, M., He, J., Zhong, M., Zhao, W., Li, Y., Long, X. and Zhang, W., Enhanced photocatalytic performance of CdO/g-C6N6 heterostructure. Materials Research Express, 6(3), 035910 (2018).
[23] He, J., Li, X., Lyu, P. and Nachtigall, P., Near-room-temperature Chern insulator and Dirac spin-gapless semiconductor: nickel chloride monolayer. Nanoscale, 9(6), 2246-2252 (2017). (citation >150)
[22] Schwarz, D., Noda, Y., Klouda, J., Schwarzová‐Pecková, K., Tarábek, J., Rybáček, J., Janoušek, J., Simon, F., Opanasenko, M.V., Čejka, J. and Acharjya, A., Schmidt, J. , Selve, S., Reiter-Scherer, V., Severin, N., Rabe, J., Ecorchard, P., He, J., Polozij, M., Nachtigall, P., Bojdys M. J. , Twinned growth of metal‐free, triazine‐based photocatalyst films as mixed‐dimensional (2D/3D) van der Waals heterostructures. Advanced Materials, 29(40), 1703399 (2017).
[21] Schwarz, D., Kochergin, Y.S., Acharjya, A., Ichangi, A., Opanasenko, M.V., Čejka, J., Lappan, U., Arki, P., He, J., Schmidt, J. and Nachtigall, P., et al. , Tailored band gaps in sulfur‐and nitrogen‐containing porous donor–acceptor polymers. Chemistry–A European Journal, 23(53), 13023-13027 (2017).
[20] Morales-Garcia, A., He, J., Lyu, P. and Nachtigall, P., Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches. Biomass Conversion and Biorefinery, 7(3), pp.377-383 (2017).
[19] Tong, L., He, J., Yang, M., Chen, Z., Zhang, J., Lu, Y. and Zhao, Z., Anisotropic carrier mobility in buckled two-dimensional GaN. Physical Chemistry Chemical Physics, 19(34), 23492-23496 (2017).
[18] Morales-García, Á., He, J., Soares, A.L. and Duarte, H.A., Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics. CrystEngComm, 19(22), 3078-3084 (2017).
[17] Lyu, P., He, J. and Nachtigall, P., 2017. Theoretical investigation of CO catalytic oxidation by a Fe–PtSe 2 monolayer. RSC advances, 7(32), 19630-19638 (2017).
[16] Yang, S., He, J., Zhou, P. and Sun, L.Z., Magnetic control of single transition metal doped MoS2 through H/F chemical decoration. Journal of Magnetism and Magnetic Materials, 422, 243-248 (2017).
[15] Tong, L., He, J., Chen, Z., Wang, B., Zong, H. and Ackland, G.J., Hydrogenation induced carrier mobility polarity reversal in monolayer AlN. physica status solidi (RRL)–Rapid Research Letters, 11(12), 1700260, (2017).
[14] He, J., Ma, S., Lyu, P. and Nachtigall, P., Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers. Journal of Materials Chemistry C, 4(13), 2518-2526 (2016). (citation >250)
[13] He, J., Lyu, P. and Nachtigall, P., New two-dimensional Mn-based MXenes with room-temperature ferromagnetism and half-metallicity. Journal of Materials Chemistry C, 4(47),11143-11149 (2016). (citation >200)
[12] He, J., Lyu, P., Sun, L.Z., García, Á.M. and Nachtigall, P.,High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes. Journal of Materials Chemistry C, 4(27), 6500-6509 (2016). (citation >150)
[11] He, J., Morales-García, Á., Bludský, O. and Nachtigall, P., The surface stability and equilibrium crystal morphology of Ni 2 P nanoparticles and nanowires from an ab initio atomistic thermodynamic approach. CrystEngComm, 18(21), 3808-3818 (2016).
[10] Rubeš, M., He, J., Nachtigall, P. and Bludský, O., Direct hydrodeoxygenation of phenol over carbon-supported Ru catalysts: a computational study. Journal of Molecular Catalysis A: Chemical, 423, 300-307 (2016).
[9] Rubeš, M., He, J., Nachtigall, P. and Bludský, O., Palladium clusters on graphene support: An ab initio study. Chemical Physics Letters, 646, 56-63 (2016).
[8] Bo, M., Guo, Y., Yang, X., He, J., Liu, Y., Peng, C., Huang, Y. and Sun, C.Q., Electronic structure and binding energy relaxation of ScZr atomic alloying. Chemical Physics Letters, 657,177-183 (2016).
[7] He, J., Zhou, P., Jiao, N., Chen, X., Lu, W. and Sun, L.Z., Prediction of half-semiconductor antiferromagnets with vanishing net magnetization. RSC Advances, 5(58), 46640-46647 (2015).
[6] Chen, Z., He, J., Zhou, P., Na, J. and Sun, L.Z., Strain control of the electronic structures, magnetic states, and magnetic anisotropy of Fe doped single-layer MoS2. Computational Materials Science, 110, 102-108 (2015).
[5] He, J., Zhou, P., Jiao, N., Ma, S.Y., Zhang, K.W., Wang, R.Z. and Sun, L.Z., Magnetic Exchange Coupling and Anisotropy of 3 d Transition Metal Nanowires on Graphyne. Scientific Reports, 4(1), 4014 (2014).
[4] He, J., Jiao, N., Zhang, C., Xiao, H., Chen, X. and Sun, L., Spin switch of the transition-metal-doped boron nitride sheet through H/F chemical decoration. The Journal of Physical Chemistry C, 118(17), 8899-8906 (2014).
[3] Zhang, Z.Y., Si, M.S., Wang, Y.H., Gao, X.P., Sung, D., Hong, S. and He, J., Indirect-direct band gap transition through electric tuning in bilayer MoS2. The Journal of chemical physics, 140(17) (2014).
[2] Ma, S., Zhang, C.X., He, J., Zhou, P., Zhang, K.W., He, C. and Sun, L.Z., Stable configurations and electronic structures of hydrogenated graphyne. Computational materials science, 91, 274-278 (2014).
[1] He, J., Ma, S.Y., Zhou, P., Zhang, C.X., He, C. and Sun, L.Z., 2012. Magnetic properties of single transition-metal atom absorbed graphdiyne and graphyne sheet from DFT+ U calculations. The Journal of Physical Chemistry C, 116(50), pp.26313-26321. (Citation>300)
This work, my first publication during my Master’s studies, revealed that transition metals preferentially adsorb in a dispersed manner on graphyne and graphdiyne surfaces, in contrast to their clustering tendency on graphene. This behavior is of significant importance for catalytic applications.