Geometric structure, electron-energy spectrum, and growth of anionic scandium-silicon clusters ScSin- (n = 6–20)

Abstract

Articles you may be interested inStructure evolution of gold cluster anions between the planar and cage structures by isoelectronic substitution: Au n − (n = 13-15) and MAu n − (n = 12-14; M = Ag, Cu) J. Chem. Phys. 134, 054306 (2011); 10.1063/1.3533443 Chemically induced ferromagnetic spin coupling: Electronic and geometric structures of chromium-oxide cluster anions, Cr 2 O n − (n=1-3), studied by photoelectron spectroscopy Geometric and electronic structures of silicon-sodium binary clusters. II. Photoelectron spectroscopy of Si n Na m − cluster anions Results of the geometric structure optimization and calculated electron spectra of anion ScSi À n clusters (n ¼ 6-20) are presented. Calculations were carried out within the density functional theory framework. Real geometric structures of ScSi À n clusters were established by the comparison of calculated and known experimental data. Formation of stable endohedral clusters is possible for n ! 14, for clusters with smaller number of silicon atoms exohedral or longitudinal structures are preferable. V C 2014 AIP Publishing LLC. [http://dx.

Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSin (n = 4–16) Clusters

“…Meanwhile, they can be used not only as building blocks for assembling materials but also as new functional materials themselves by manipulation of their composition, shape, and size. − Scandium is a 3d transition metal and also a rare-earth metal. Since the photoelectron spectra and electron affinities of ScSi n – ( n = 2–20) clusters were reported experimentally, − theoretical studies were carried out to find the ground-state structures on one hand and a method for accurately predicting their electron affinities on the other hand. − Recently, small-sized ScSi n ( n = 2–6) clusters were calculated using the CCSD­(T), CASSCF/CASPT2, ccCA-TM, and/or G4 methods. − Although these methods predict reliable structures and accurate properties, they are not suitable for larger clusters because of the limitations of current computer capability. Therefore, for medium-sized Sc-doped Si clusters, density functional theory (DFT) was selected to study the geometric structures and electronic properties.…”

“…Therefore, for medium-sized Sc-doped Si clusters, density functional theory (DFT) was selected to study the geometric structures and electronic properties. For instance, starting from n = 14, the encapsulated structures were predicted to be the ground-state structures for ScSi n and their anions when the PBE, B3LYP, BLYP, and B3PW91 functionals were used. − However, it is known that different DFT methods may give different ground-state structures. For example, the ground-state structure of the anion ScSi 14 – was predicted by PBE to be a distorted hexagonal prism (DHP) structure with Si 2 decorating the lateral prism faces, , but it was predicted by B3PW91 to have a three hexagon, six quadrangle (THSQ) structure .…”

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

“…In addition, the effect of the dopants is distinct on modifying the physical and chemical properties of the host clusters, such as their energy gap, bonding character, size selectivity, charge-transfer state, hyperpolarizability, and tunable magnetic property. − The stable TM-doped silicon clusters may be seen as the building blocks of novel nanomaterials for silicon-based microelectronic transistors, catalysts, solar cells, and lithium-ion batteries. Accordingly, the majority of recent attempts have been focusing on the investigation of silicon clusters doping with TM atoms including Au, , Ag, Cu, , Fe, Co, Ni, Sc, , Y, and so on.…”

Влияние Переходных Металлов IIIВ-группы На Формирование Замкнутых Германиевых Кластеров: Компьютерный Эксперимент В Рамках Теории Функционала Плотности

“…Но еще в 1985 году, после синтеза фуллерена [1], началась работа по поиску аналогичных структур, формируемыми другими элементами IV группы -кремнием, германием, оловом [2]. С тех пор было установлено, что эти элементы также могут формировать как фуллереноподобные структуры, так и другие виды замкнутых структур [3][4][5][6][7][8][9].…”

“…Большинство этих структур стабилизируется атомом переходного металла, сорт которого мо-Борщ Надежда Алексеевна, e-mail: borsch-nadya@yandex.ru жет существенно влиять на их геометрическую структуру и электронные свойства [3][4][5][6][7][8][9][10][11][12][13][14]. Такие инкапсулированные кластеры служат в свою очередь элементами для конструирования структур более высокой размерности, в том числе наноклеточных кристаллов, которые также называют клатратами [15].…”