Relationship between bonding characteristic and thermal property of amorphous carbon structure: Ab initio molecular dynamics study
Lixiang Rao, Huan Liu, Tianshi Hu, Wei Shao, Zhijun Shi, Xiaolei Xing, Yefei Zhou, Qingxiang Yang
Topics & Concepts
Ab initioCovalent bondElectronic structureMaterials scienceCrystallographyThermal stabilityAmorphous solidDensity functional theoryBond orderChemistryCrystal structureChemical physicsBond lengthComputational chemistryOrganic chemistryDiamond and Carbon-based Materials ResearchHigh-pressure geophysics and materialsCarbon Nanotubes in Composites