Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method

Abstract

We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds for a wide range of boron concentrations. Our calculations show that: (1) All 2D B-C compounds are metallic except for BC(3) which is a magic case where the isolation of carbon six-membered ring by boron atoms results in a semi-conducting behavior. (2) For C-rich B-C compounds, the most stable 2D structures can be viewed as boron doped graphene structures, where boron atoms typically form 1D zigzag chains except for BC(3) in which boron atoms are uniformly distributed. (3) The most stable 2D structure of BC has alternative carbon and boron ribbons with strong in-between B-C bonds, which possesses a high thermal stability above 2000 K. (4) For B-rich 2D B-C compounds, there is a novel planar-tetracoordinate carbon motif with an approximate C(2)(v) symmetry.

Ordered Semiconducting Nitrogen-Graphene Alloys

“…Constant-temperature firstprinciples molecular-dynamics simulations are performed to check the thermal stability of C 3 N and C 12 N. The ''cluster expansion'' [31] of the alloy Hamiltonian is then carried out by using the ATAT package [32]. Then a global-minimum optimization is performed by using the two-dimensional particle-swarm-optimization (PSO) technique, which we proposed recently to predict the most stable 2D crystals [33]. For the PSO simulations, we use the ''Crystal structure AnaLYsis by Particle Swarm Optimization'' (CALYPSO) code [34].…”

“…In this part, we perform PSO global-minimum optimization to confirm the proposed structures. In the 2D PSO simulations [33], the graphene lattice structure is not assumed. Instead, we generate random structures (both atomic positions and cell parameters) to initialize the simulations.…”

Novel bonding patterns and optoelectronic properties of the two-dimensional SixCymonolayers

“…[10] It has been successfully applied to various crystal surfaces and low dimensional materials. [11][12][13] Structure search was performed with the concentration of carbon ranges from 0.167 to 0.833. The subsequent structural relaxation and total energy calculations were carried out using the density functional theory (DFT) in applying general gradient approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) [14] parameterization for exchange correlation potential as implemented in the Vienna ab initio simulation package (VASP).…”

Theoretical study of hydrogen adsorption on Ca-decorated C48B12 clusters

“…41,42 B-C mixed nanostructures have been a research focus, which are also lightweight and porous. [43][44][45][46][47][48][49][50][51][52][53] Experimentally, the structures of small B-C clusters have been determined by electron spin resonance spectroscopy and Fourier transform infrared spectroscopy. 45,46 Smalley et al have successfully synthesized boron-substituted fullerenes C 60−n B n with 1 ≤ n ≤ 6.…”

“…47 Theoretically, Wu et al revealed novel two-dimensional structures of BC 3 and B 2 C, and showed that two-dimensional C-rich B-C compounds adopt the graphene-like honeycomb structure and B-rich compounds consist of different arrangements of hexagons and triangles. 48,49 Based on density functional calculations, Manaa and Xie et al demonstrated that B or N-doped C 48 X 12 structures have similar stability, and found that the electron affinities of C 60−n B n (n = 1 − 12) clusters are larger than that of C 60 and they behave as electron acceptors. [50][51][52][53] Thus, it is expected that when metal atoms bind to the surface of electron deficient C 48 B 12 cluster, charge transfer from the metal atoms to the cluster may make them carry a large amount of positive charges.…”