Horbatenko, Yevhen Shin, Dongbin Han, Sang Soo Park, Noejung 2024-01-19T23:31:05Z 2024-01-19T23:31:05Z 2021-09-03 2018-02-16 0009-2614 https://pubs.kist.re.kr/handle/201004/121697 The microscopic effect of electronic excitations on the transformation of few-layer graphene into sp(3)-bonded carbon nanofilm is examined through static and real-time propagation time-dependent density-functional theory. Statically, the presence of holes in high-lying valence bands is shown to reduce the energy barrier substantially. Dynamics of excited state electrons combined with Ehrenfest atomic motions reveals that non-thermal fast transformation from sp(2) to sp(3) can happen within a few hundreds femtoseconds. We suggest that once the efficient path of sp(3) carbon surface passivation is provided, the excitation from pi to pi* bands of few-layer graphenes can be utilized to achieve the transformation into nanoscale sp(3)-bonded carbon film without heating process. (C) 2018 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV TOTAL-ENERGY CALCULATIONS LASER-ABLATION GRAPHITE DIAMOND PRESSURE DYNAMICS Excitation-driven non-thermal conversion of few-layer graphenes into sp(3)-bonded carbon nanofilms Article 10.1016/j.cplett.2018.01.020 1 CHEMICAL PHYSICS LETTERS, v.694, pp.23 - 28 CHEMICAL PHYSICS LETTERS 694 23 28 scie scopus 000424632900005 2-s2.0-85041387005 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article TOTAL-ENERGY CALCULATIONS LASER-ABLATION GRAPHITE DIAMOND PRESSURE DYNAMICS Time-dependent density functional theory graphene sp3 carbon