Choi, Jung-Hae Lee, Seung-Cheol Lee, Kwang-Ryeol 2024-01-21T00:01:01Z 2024-01-21T00:01:01Z 2021-09-03 2008-02 0008-6223 https://pubs.kist.re.kr/handle/201004/133789 The atomic bond characteristics between carbon and metal atoms are investigated by the first-principles calculation using a tetrahedron bond model. Both the charge density distribution of the highest occupied molecular orbital and the partial density of states were examined to reveal the bond characteristics. The chemical bond characteristics between Mo and carbon are nonbonding, which would reduce the bond directionality On the other hand, noble metals such as Ag show antibonding characteristic with carbon. The bond between Al and carbon has ionic characteristics and was found to prefer a two-dimensional configuration. The effect of metallic impurities in carbon materials could be explained from the difference in the atomic bond characteristics. (c) 2007 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD ENERGY FILMS TI A first-principles study on the bond characteristics in carbon containing Mo, Ag, or Al impurity atoms Article 10.1016/j.carbon.2007.11.005 1 CARBON, v.46, no.2, pp.185 - 188 CARBON 46 2 185 188 scie scopus 000254373700002 2-s2.0-39149110894 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article ENERGY FILMS TI first-principles calculation bond characteristics carbon and metal