리 샤오웨이 Lee, Kwang-Ryeol Wang, Aiying 2024-01-20T12:00:25Z 2024-01-20T12:00:25Z 2022-01-25 2013-08 1546-1955 https://pubs.kist.re.kr/handle/201004/127793 The interactions between incorporated metal atoms (Me) and carbon atom were investigated by the first-principles calculations based on the density functional theory. The simplified tetrahedral cluster model was used. The electronic structure analysis revealed that the ionic bond was generated between I A similar to III A metal atom (Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba, Al, Ga, In, Tl) and C atoms except Be case; for all transition metals, the characteristic of highest occupied molecular orbital changed from bonding (Sc, Y, Lu, Ti, Zr, Hf) to nonbonding (V, Nb, Ta, Cr, Mo, W, Mn, Tc, Re, Fe, Ru, Os) and to antibonding (Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au, Zn, Cd, Hg) as d electrons increased. The different bond characteristics and the partial ionic contribution caused by the electronegative difference between Me and C atoms reduced the strength and directionality of bond which explained the smaller energy changes of Me-(CH3)(4) systems to the external distortion of the structure. These results also implied that the compressive stress in carbon-based systems could be reduced by the incorporation of these metals. English AMER SCIENTIFIC PUBLISHERS Chemical Bond Structure of Metal-Incorporated Carbon System Article 10.1166/jctn.2013.3110 1 JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, v.10, no.8, pp.1688 - 1692 JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 10 8 1688 1692 N scie scopus 000322605200005 2-s2.0-84883026531 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Article DLC FILMS MECHANICAL-PROPERTIES SI DEPOSITION STRESS ALLOY First-Principles Calculations Bond Characteristics Metal Incorporation Stress Reduction