Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Functionalization of graphene with transition metals
AU - Zolyomi, V.
AU - Rusznyak, A.
AU - Koltai, J.
AU - Kurti, J.
AU - Lambert, C. J.
N1 - 24th International Winterschool on Electronic Properties of Novel Materials - Molecular Nanostructures (IWEPNM 2010), Tirol, AUSTRIA, MAR 06-13, 2010
PY - 2010/12/1
Y1 - 2010/12/1
N2 - We study the strength of the binding of 4d and 5d transition metals on a graphene sheet in the limit of low- and high-coverage using first principles density functional theory. A database of the binding energies is presented. Our results show that Mo, Hf, Ta, and W bind strongest to the graphene sheet. We find a charge transfer of ≈0.01 electrons per carbon atom from the transition metal to the graphene sheet.
AB - We study the strength of the binding of 4d and 5d transition metals on a graphene sheet in the limit of low- and high-coverage using first principles density functional theory. A database of the binding energies is presented. Our results show that Mo, Hf, Ta, and W bind strongest to the graphene sheet. We find a charge transfer of ≈0.01 electrons per carbon atom from the transition metal to the graphene sheet.
KW - adsorption
KW - binding energy
KW - functionalization
KW - graphene
KW - transition metals
U2 - 10.1002/pssb.201000168
DO - 10.1002/pssb.201000168
M3 - Journal article
VL - 247
SP - 2920
EP - 2923
JO - physica status solidi (b)
JF - physica status solidi (b)
SN - 0370-1972
IS - 11-12
ER -