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Ortho-para H2 conversion on multiple-decked sandwich clusters of M(C6H6)2 (M = Mn, Fe, Co) induced by an inhomogeneity of spin density distribution
Muhida R.a, Setiyanto H.a,e, Rahman Md.M.a, Dino W.A.a,b,c, Nakanishi H.a, Kasai H.a, Fukutani K., Okano T.
a Department of Precision Science Technology and Applied Physics, Osaka University, Japan
b Physics Department, Salle University, Philippines
c Center for the Promotion of Research on Nanoscience and Nanotechnology, Japan
d Institute of Industrial Science, The University of Tokyo, Japan
e Department of Physics Engineering, Institut Teknologi Bandung, 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]Effect of inhomogeneity of spin density distribution on the o-p H2 conversion is investigated by considering the interaction between H2 and multiple-decked sandwich clusters of M(C6H6)2 (M = Mn, Fe, Co). We find that the conversion yield for H2 on Mn(C6H)2 cluster is greater than those for H2 on Fe(C6H6)2 and Co(C6H6)2 clusters. From the calculation results of spin density distribution of these systems, we find that although the local magnetic moment of Fe in the Fe(C6H6)2 cluster is the largest compared to Mn in the Mn(C6H)2 and Co in the Co(C6H6)2 clusters, the inhomogeneity of spin density distribution of H2-Fe(C6H6)2 cluster is lower than that of the H2-Mn(C6H6)2 cluster. Inhomogeneity of spin density distribution thus can be considered as an important factor to look for the best catalyst for the o-p H2 conversion. © 2005 Elsevier B.V. All rights reserved.[/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]Hyperfine contact interaction,Inhomogeneity,o-p H2 conversion,Spin density[/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]Catalyst,Hydrogen molecule,Hyperfine contact interaction,Inhomogeneity,Magnetic moment,o-p H2 conversion,Organometallic,Spin density[/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]This work is partly supported by the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT), through their Special Coordination Funds for the 21st Century Center of Excellence (COE) program (G18) “Core Research and Advance Education Center for Materials Science and Nano-Engineering” and Grants-in-Aid for Scientific Research [(C)16510075 and (B)17360017] programs supported by the Japan Society for the Promotion of Science (JSPS), the New Energy and Industrial Technology Development Organization (NEDO), through their Materials and Nanotechnology program. One of the authors (RM) acknowledges the support by research fellowships of Japan Society for the Promotion of Science for Young Scientists. Some of the calculations presented here were performed using the computer facilities of the Institute of Solid State Physics (ISSP) Super Computer Center (University of Tokyo), the Yukawa Institute (Kyoto University), and the Japan Atomic Energy Research Institute (ITBL, JAERI).[/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/10.1016/j.tsf.2005.09.182[/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]