相关论文: Hydrogenation of C$_{24}$ carbon clusters : struct…

Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60.…

The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…

Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found…

The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…

The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…

We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical…

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100]…

The current debate about the nature of the carbonaceous material carrying the infrared (IR) emission spectra of planetary and proto-planetary nebulae, including the broad plateaus, calls for further studies on the interplay between…

In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…

In the present work, the low-lying structures of 20 different-sized water clusters are extensively searched using the artificial bee colony algorithm with TIP4P classical force field. To obtain the lowest equilibrium geometries, we select…

We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…

Polycyclic aromatic hydrocarbons are an important component of the interstellar medium of galaxies and photochemistry plays a key role in the evolution of these species in space. Here, we explore the photofragmentation behaviour of the…

Context. Low- and intermediate-mass giants undergo a complex chemical evolution that has yet to be observationally probed. The influence of core helium flash on the chemical composition of stellar atmospheres has been an open question since…

We present an analysis of the multiple stellar populations of the globular cluster NGC 1851. We used lower resolution spectra of giant stars to measure CN, CH, and calcium H & K spectral indices, and determine elemental abundances for…

We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show…

The solid inner core of the Earth is predominantly composed of iron alloyed with several percent Ni and some lighter elements, Si, S, O, H, and C being the prime candidates. There have been a growing number of papers investigating C and H…

To improve atomically controlled chemical vapor deposition (CVD) growth of graphene, understanding the evolution from various carbon species to a graphene nuclei on various catalyst surfaces is essential. Experimentally, an ultra-stable…

It is well known that metal-poor red giant branch (RGB) stars show variations in some elemental abundances, including carbon, due to the internal mixing accompanied by their own in situ CN cycle in the hydrogen burning shell. With our new…

Nuclear rings are excellent laboratories for probing diverse phenomena such as the formation and evolution of young massive star clusters (YMCs), nuclear starbursts, as well as the secular evolution and dynamics of their host galaxies. We…

The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…