We present a universal method for the large-scale prediction of atomic structure clusters. Our algorithm performs joint evolutionary search all clusters in given area compositional space and takes advantage structural similarities frequently observed close compositions. The resulting speedup is up to 50 times compared current methods. This enables first-principles studies multicomponent with full coverage wide range As an example, we report unprecedented global optimization 315 SinOm n ≤ 15...

Using a simple criterion, we predict the ease of formation and abundance sulfur molecules how it is affected by temperature.

C–H–N–O system is central for organic chemistry and biochemistry plays a major role in planetary science (dominating the composition of "ice giants" Uranus Neptune). The inexhaustible chemical diversity this at normal conditions explains its as basis all known life, but high pressures temperatures interiors poorly known. Using ab initio evolutionary algorithm USPEX, we performed an extensive study phase diagram 50, 200, 400 GPa up to 3000 K. Seven novel thermodynamically stable phases were...

Understanding the high-pressure behavior of C–H system is great importance due to its key role in organic, bio-, petroleum, and planetary chemistry. We have performed a systematic investigation pressure–composition phase diagram at pressures up 400 GPa using evolutionary structure prediction coupled with ab initio calculations discovered that only saturated hydrocarbons are thermodynamically stable. Several stable methane-hydrogen cocrystals predicted: 2CH4 * H2, earlier obtained...

Systematic structure prediction of CunAum nanoclusters was carried out for a wide compositional area (n + m ≤ 15) using the evolutionary algorithm USPEX and DFT calculations. The obtained structural data allowed us to assess local stability clusters their suitability catalysis CO oxidation. Using these two criteria, we selected several most promising an accurate study catalytic properties. adsorption energies reagents, reaction paths, activation were calculated. We found cases with low...

Abstract Crystalline silica (SiO 2 ) is a major material used in many technologies, yet the exact surface structures of polymorphs are still mostly unknown. Here we perform comprehensive study reconstructions α-cristobalite (001), α-quartz (001) and stishovite (110) (100) using evolutionary algorithm USPEX conjunction with ab initio calculations. We found well-known “dense surface” to be among low-energy as well its previously proposed distorted version, which call “shifted surface”. For...

We address the question why among multitude of imaginable CnHm compositions some are easily synthesizable and abundant in nature, while others not. To shed light on this problem we borrow approaches from nanocluster study, where stability with respect to neighboring is used as a criterion "magic" (particularly stable) clusters. By merging predictions lowest-energy structures all molecules wide range (n ≤ 20, m 42) provide guidelines for predicting presence or absence certain hydrocarbon...

Systematic structure prediction of LinPm nanoclusters was performed for a wide range compositions (0 ≤ n 10, 0 m 20) using the evolutionary global optimization algorithm USPEX coupled with density functional calculations. With increasing Li concentration, number P-P bonds in cluster reduces and phosphorus backbone undergoes following transformations: elongated tubular → multi-fragment (with mainly P5 rings P7 cages) cyclic topology branched dumbbells isolated P ions. By applying several...

The total energy and geometry of nanoclusters are calculated using evolutionary structure searching density functional theory. calculation shows that the arrangement Si atoms is close to diamond crystal only in cluster , while others it unique for each composition. We found ensemble clusters remains uniform after passivation if hydrogen concentration corresponds one stable compositions???, or . Passivation by an arbitrary amount converts into a mixture having nearest compositions. In...

Oxidation of silicon nanoclusters depending on the temperature and oxygen pressure is explored from first principles using evolutionary algorithm, structural thermodynamic analysis. From our calculations 90 SinOm clusters we found that under normal conditions oxidation does not stop at stoichiometric SiO2 composition, as it in bulk silicon, but goes further placing extra atoms cluster surface. These are responsible for light emission, relevant to reactive species many them magnetic. We argue...

Elemental phosphorus has a striking variety of allotropes, which we analyze by looking at stable clusters. We determine the ground-state structures Pn clusters in wide range compositions (n = 2-50) using density functional calculations and global optimization techniques. explain why high-energy white is so easily formed, compared to much more allotropes - tetrahedral P4 cluster than nearby that only increasing size P10 one can get non-P4-based structure. Starting from 17 atoms, have...

The extreme chemical diversity of CmNnHk molecules is at the same time very important (central in organic chemistry) and difficult to rationalize sense that some are abundant easy synthesize, while others rare make. Using recently developed criteria molecular "magicity", combined with evolutionary structure prediction quantum-chemical calculations, we study these a wide range compositions (0 ≤ m 13, 0 n 4, k 14). "Magic" defined as those lower energy than any isochemical mixture nearest...

Three types of charge traps in Cd_nSe_m nanoparticles: occurrence <italic>n</italic>–<italic>m</italic> map and corresponding atomic configurations.

Silicon nanocrystals (NCs) have great potential for applications in optoelectronics, photovoltaics and biomedicine. The photo-physical characteristics of these particles strongly depend on whether they are crystalline or amorphous. This structural order is sensitive to the synthesis details. To understand morphology hydrogen-passivated silicon clusters find how it depends passivation degree, we calculated optimal structures SinH2m with n ≤ 21 2m 30. We found that as hydrogen amount...

The atomic structure and electronic spectrum of silicon nanoclusters (Si-ncs) Si7, Si10,Si10H16 Si10H20 are calculated using the evolutionary algorithm with total energy computed within density functional theory generalized gradient approximation (DFT-GGA). When analysing low-energy structures, we pay significant attention to their symmetry interatomic bond geometry. candidate structures arising in process convergence also considered classified by topology grouping near local minima....

The first-principle prediction of nanocluster stable structure is often hampered by the existence many isomer configurations with energies close to ground state. This fact attaches additional importance many-electron effects going beyond density functional theory (DFT), because their contributions may change a subtle energy order competitive structures. To analyze this problem, we consider, as an example, energetics silicon nanoclusters passivated hydrogen Si$_{10}$H$_{2n}$ $0\le n\le 11$,...