相关论文: A universal law for the pattern evolution of fulle…
Transformation of graphene flakes to fullerenes assisted by Ni clusters is investigated using molecular dynamics simulations. The bond-order potential for Ni-C systems is developed. The potential reproduces the experimental and…
Fullerenes, including \ce{C60} and \ce{C70}, have been detected in various astronomical environments. Understanding how their structures evolve over time is essential for gaining insights into their life cycle and making further…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
As one of the most fascinating confined water/ice phenomena, two-dimensional square ice has been extensively studied and experimentally confirmed in recent years. Apart from the unidirectional homogeneous square icing patterns considered in…
Van der Waals atomic solids of noble gases on metals at cryogenic temperatures were the first experimental examples of two-dimensional systems. Recently such structures have also been created on surfaces under encapsulation by graphene,…
The graphene morphology regulated by nanowires patterned in parallel on a substrate surface is quantitatively determined using energy minimization. The regulated graphene morphology is shown to be governed by the nanowire diameter, the…
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…
A graphene nanobubble consists of a graphene sheet, an atomically flat substrate and a substance enclosed between them. Unlike conventional confinement with rigid walls and a fixed volume, the graphene nanobubble has one stretchable wall,…
Nanoscale materials display enhanced strength and toughness but also larger fluctuations and more pronounced size effects with respect to their macroscopic counterparts. Here we study the system size-dependence of the failure strength…
Carbon chemistry has attracted a lot of attention by chemists, physicists and material scientists in the last decades. The recent discovery of graphullerene provides a promising platform for many applications due to its exceptional…
A fullerene graph can be embedded in a piecewise linear 2-manifold with each non-hexagonal carbon ring corresponding to a cone vertex. Adjacent two or three such vertices can be combined as a cluster cut out from a parent cone round a…
Graphite is an example of a layered material that can be bent to form fullerenes which promise important applications in electronic nanodevices. The spheroidal geometry of a slightly elliptically deformed sphere was used as a possible…
The exceptional properties of the two-dimensional material graphene make it attractive for multiple functional applications, whose large-area samples are typically polycrystalline. Here, we study the mechanical properties of graphene in…
We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered…
In this study, we have comprehensively investigated the scaling law for elastic properties of three-dimensional honeycomb-like graphenes (3D-graphenes) using hybrid neural network potential based molecular dynamics simulations and…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
Studies of random close packing of spheres have advanced our knowledge about the structure of systems such as liquids, glasses, emulsions, granular media, and amorphous solids. When these systems are confined their structural properties…
Graphite is an example of a layered material that can be bent to form fullerenes which promise important applications in electronic nanodevices. The spheroidal geometry of a slightly elliptically deformed sphere was used as a possible…
The nucleation of graphene on a transition metal (TM) surface, either on a terrace or near a step edge, is systematically explored using density functional theory (DFT) calculations and applying the two-dimensional (2D) crystal nucleation…