Li, Xiaowei Zhang, Dong Lee, Kwang-Ryeol Wang, Aiying 2024-01-20T04:03:40Z 2024-01-20T04:03:40Z 2021-09-05 2016-05-31 0040-6090 https://pubs.kist.re.kr/handle/201004/124042 First-principles calculation was performed to investigate the effect ofmetal doping on the structural characteristics of amorphous carbon system, and the 3d transition metals (TM) were particularly selected as representative case. Results showed that the total energy in TM-C systems caused by distorting the bond angles was reduced distinctly for comparison with that in C-C system. Further electronic structure revealed that as the 3d electrons of doped TM increased, the bond characteristic of highest occupied molecular orbital changed from bonding (Sc, Ti) to nonbonding (V, Cr, Mn, Fe) and finally to antibonding (Co, Ni, Cu) between the TM and C atoms. Meanwhile, the TM-C bond presented amixture of the covalent and ionic characters. The decrease of strength and directionality of TM-C bonds resulted in the total energy change upon bond angle distortion, which demonstrated that the bond characteristics played an important role in reducing residual stress of TM-doped amorphous carbon systems. (C) 2016 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE SA MECHANICAL-PROPERTIES FILMS MICROSTRUCTURE STRESS AG Effect of metal doping on structural characteristics of amorphous carbon system: A first-principles study Article 10.1016/j.tsf.2016.04.004 1 THIN SOLID FILMS, v.607, pp.67 - 72 THIN SOLID FILMS 607 67 72 scie scopus 000375130800011 2-s2.0-84964344524 Materials Science, Multidisciplinary Materials Science, Coatings & Films Physics, Applied Physics, Condensed Matter Materials Science Physics Article MECHANICAL-PROPERTIES FILMS MICROSTRUCTURE STRESS AG Transition metals Amorphous carbon Bonding Residual stress First-principles calculation