Related papers: Clathrate Structure of Fullerite C60
Recently, a host/guest clathrate SrB3C3 with sp3-bonded boron-carbon framework was synthesized at around 50 GPa. On the basis of electron count, the structure is understood as guest Sr2+ cations intercalated in the (B3C3)3- framework.…
Recently, ternary clathrate hydrides are promising candidates for high-temperature superconductor. However, it is a formidable challenge to effectively hunt high-temperature superconductivity among multinary hydrides due to the expensive…
Original carbon allotropes C12 and C16 called superglitter and squarodiamond from relationships with literature glitter and squaroglitter respectively are shown through DFT-based geometry to be cohesive with energy dependent properties as…
We have obtained bulk samples of the graphite intercalation compound, CaC6, by a novel method of synthesis from highly oriented pyrolytic graphite. The crystal structure has been completely determined showing that it is the only member of…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Motivated by the recent experimental report of a possible light-induced superconductivity in A3C60 at high temperature [Mitrano et al., Nature 530, 451 (2016)], we investigate theoretical mechanisms for enhanced superconductivity in A3C60…
The current paper presents the third part of the study devoted to composites formed by fullerene C60 and two graphene nanosheets ([C60+(5,5)] and ([C60+(9, 8)] graphene nanobuds). The formation of composites is considered from the basic…
We have discovered a new compound of the composition ScPd2Al3 crystallizing in unknown structure type. Moreover, ScPd2Al3 reveals polymorphism. We have found an orthorhombic crystal structure at room temperature and a high temperature cubic…
The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the…
30 keV 111mCd and 50 keV 199mHg beams from ISOLDE were used to implant on preformed target of C60 with the thickness of 1 mg/cm2. Endofullerene compounds, viz.,111mCd@C60 and 199mHg@C60 formed during implantation were separated by…
Cooper-pair density modulation (CPDM) states are superconducting phases in which the order parameter varies periodically in real space without breaking translational symmetry. Recently, moire superlattices in layered materials have emerged…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…
Type-I clathrates with a cage structure are known to be of importance for thermoelectric applications as the cage can be filled with a guest atom which leads to reduced thermal conductivity. Among the type-I clathrates, Si-based alloys are…
Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the…
We investigate the binding nature of the endohedral sodium atoms with the ensity functional theory methods, presuming that the clathrate I consists of a sheaf of one-dimensional connections of Na@Si$_{24}$ cages interleaved in three…
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC$_{60}$), recently synthesized, has emerged as a stable carbon-based material with distinct structural and electronic features. In this work, we employed density…
C60 fullerides are uniquely flexible molecular materials that exhibit a rich variety of behavior, including superconductivity and magnetism in bulk compounds, novel electronic and orientational phases in thin films, and quantum transport in…
We report a study of the mode-coupling theory (MCT) glass transition line for the Girifalco model of C60 fullerene. The equilibrium static structure factor of the model, the only required input for the MCT calculations, is provided by…
Lanthanum hydrides, containing hydrogen framework structures under compression, display a superconducting state with a high observed critical temperature. However, this phenomenon has so far only been observed at very high pressures. Here,…