Bonding Character of Hydrogen in Aluminum Clusters

• Kawamura Hiroaki

  Institute for Materials Research, Tohoku University

• Kumar Vijay

  Institute for Materials Research, Tohoku University Dr. Vijay Kumar Foundation

• Sun Qiang

  Institute for Materials Research, Tohoku University

• Kawazoe Yoshiyuki

  Institute for Materials Research, Tohoku University

Abstract

Ab-initio calculations are performed to study interaction of hydrogen on aluminum clusters. The results show large binding energies for a single hydrogen atom on Al₇ and Al₁₃ and two hydrogen atoms on Al₆. The highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of Al₇ and Al₁₃ become dramatically large by absorbing hydrogen. These large binding energies and HOMO-LUMO gaps make Al₇H and Al₁₃H clusters magic(s). The atomic structures and binding energies of Al₆H₂ and Al₈H₂ are used to explain the reason why hydrogen is likely to be dissociated only on Al₆. These results are discussed in the light of available experimental data and are in very good agreement with them.

Journal

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 42 (11), 2175-2179, 2001

  The Japan Institute of Metals and Materials

Keywords

• cluster
• aluminum
• hydrogen
• ab-initio
• catalysis

Details

• CRID: 1390001204248056064
• NII Article ID: 130004451359
• NII Article ID: 10007486155
• NII Book ID: AA1151294X
• DOI: 10.2320/matertrans.42.2175
• COI: 1:CAS:528:DC%2BD38XosFantQ%3D%3D
• ISSN: 13475320
• ISSN: 13459678
• NDL BIB ID: 5990630
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I5990630
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/42/11/42_11_2175/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed