相关论文: Structural Stability of Vacancy-ordered Yb2.75C60

We investigate the vibrational stability and the electronic structure of the proposed icosahedral fullerene-like cage structure of B80 [Szwacki, Sadrzadeh, and Yakobson, Phys. Rev. Lett. {\bf 98}, 166804 (2007)] by an all electron density…

The binary (simple metal) phase diagram Au-Cd contains a number of intermetallic compounds with various distortions, superlattices and vacancies. To understand the reasons of these structural complexities and their phase stability, we…

This work is focused in the stability and magnetic properties of complex graphene multivacancy systems, studied by Density Functional Theory calculations. The removal of a sequence of carbon atoms -i.e. the complementary figure- leads to…

Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…

Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…

We observe, with angle-resolved photoemission, a dramatic change in the electronic structure of two C60 monolayers, deposited respectively on Ag (111) and (100) substrates, and similarly doped with potassium to half-filling of the C60…

Heavy fermion compounds are complex systems but excellent materials to study quantum criticality with the switch of different ground states. Here a special attention is given on the interplay between magnetic and valence instabilities which…

We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…

The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…

The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable…

Recent synthesis of fluorinated graphene introduced interesting stable derivatives of graphene. In particular, fluorographene (CF), namely fully fluorinated chair conformation, is found to display crucial features, such as high mechanical…

Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…

Atomically thin metallenes have properties attractive for applications, but they are intrinsically unstable and require delicate stabilization in pores or other nano-constrictions. Substrates provide solid support, but metallenes' wanted…

Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…

We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…

For the first time, magnetic properties of fullerides have been studied using a torque technique. Rb3C60 single crystal has been investigated in these experiments. It was shown that this method is sensitive to the structural phase…

Single crystal neutron diffraction study has been performed on new superconductor A2Fe4Se5, where A = Cs, K, (Tl,Rb) and (Tl,K), and the same Fe vacancy ordered crystal structure and the same block checkerboard antiferromagne tic order…

Fullerides are crystals made from C60 molecules. When doped with alkali metals the valence electrons of the alkali atoms are transfered to the C60 molecules. We show how to set up a model Hamiltonian to describe the correlated hopping of…

In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…

Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…