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Hybrid image potential states in molecular overlayers on graphene
Wella S.A.a,b, Sawada H.a, Kawaguchi N.a, Muttaqien F.a, Inagaki K.a, Hamada I.a, Morikawa Y.a, Hamamoto Y.a
a Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, Suita, Osaka, 565-0871, Japan
b Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2017 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.The structural and electronic properties of naphthalene adsorbed on graphene are studied from first principles using the van der Waals density functional method. It is shown that naphthalene molecules are stabilized by forming a superstructure with the periodicity of (23×23) and a tilted molecular adsorption geometry on graphene, in good agreement with the scanning tunneling microscopy (STM) experiments on highly oriented pyrolytic graphite. Our results predict that image potential states (IPSs) are induced by intermolecular interaction on the naphthalene overlayer, hybridizing with the IPSs derived from graphene. The resultant hybrid IPSs are characterized by anisotropic effective mass reflecting the molecular structure of naphthalene. By means of STM simulations, we reveal that one of the hybrid IPSs manifests itself as an oval protrusion distinguishable from naphthalene molecular orbitals, which identifies the origin of an experimental STM image previously attributed to the lowest unoccupied molecular orbital of naphthalene.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Anisotropic effective mass,Density-functional methods,Highly oriented pyrolytic graphite,Image potential state,Intermolecular interactions,Lowest unoccupied molecular orbital,Molecular overlayers,Structural and electronic properties[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text]Acknowledgments. We thank Professors Toshiaki Munakata and Takashi Yamada for valuable discussions. S.A.W. acknowledges financial support by the Marubun Research Promotion Foundation. The present study was partly supported by Grants-in Aid for Scientific Research on Innovative Areas “3D Active-Site Science” (Grants No. JP26105010 and No. JP26105011) and “Molecular Architectonics” (Grant No. JP25110006); Grant-in-Aid for Young Scientists (B) (Grant No. JP15K17682) from the Japan Society for the Promotion of Science (JSPS); the Advanced-Catalytic-Transformation program for Carbon utilization (ACT-C) of Japan Science and Technology Agency (JST), “Elements Strategy Initiative for Catalysts & Batteries” (ESICB) supported by the Ministry of Education Culture, Sports, Science and Technology, Japan (MEXT); and the JSPS Core-to-Core Program (Type A) “Advanced Research Networks: Computational Materials Design on Green Energy.” The numerical calculations in this work have been done with the facilities of the Supercomputer Center, Institute for Solid State Physics, University of Tokyo.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1103/PhysRevMaterials.1.061001[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]