Matches in SemOpenAlex for { <https://semopenalex.org/work/W2043500571> ?p ?o ?g. }
- W2043500571 endingPage "044314" @default.
- W2043500571 startingPage "044314" @default.
- W2043500571 abstract "A systematic and unbiased structure search based on a genetic algorithm in combination with density functional theory (DFT) procedures has been carried out to locate low-energy isomers of Ga(n) up to n = 25. For the smaller clusters up to n = 8 results are checked by coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) employing a quadruple zeta type basis set. The CCSD(T) calculations confirm a (3)Π(u) ground state for the dimer. Ga(3) has a doublet ground state 0.2 eV below two quartet states, whereas two isoenergetic triplet states are predicted for Ga(4) with D(4h) and a rhombus structure (D(2h)). Three low-lying isomers with doublet electronic states are found for Ga(5): a W-structure (C(2v)), a planar envelope (C(s)) at 0.015 eV, and a non-planar envelope (C(1)) 0.086 eV above the ground state. A triplet state for a trigonal prism (D(3h)) and a singlet for an open prism (C(2v)) are computed with virtually identical energy for Ga(6). The global minimum for Ga(7) is a capped trigonal prism (C(s)) and that for Ga(8) a distorted cube in D(2h). DFT provides a fair agreement with CCSD(T), deviations in dissociation energies are up to 0.2 eV for n ≤ 8. The structures for Ga(n) are mostly irregular for n ≥ 9, those for Ga(12) to Ga(17) can be derived from the truncated decahedron with D(5h) symmetry though highly distorted by Jahn-Teller effects, for example. For Ga(18) to Ga(23) we find stacks of five- and six-membered rings as global minima, e.g., 5-1-5-1-6 for Ga(18). Ga(24) and Ga(25) consist of layers with packing sequence ABCBA similar to those found for clusters of aluminum. The most important feature of computed cohesive energies is a rapid increase with n: for Ga(25) it reaches 2.46 eV, the experimental bulk value is 2.84 eV. Particularly stable clusters for Ga(n) are seen for n = 7, 14, and 20." @default.
- W2043500571 created "2016-06-24" @default.
- W2043500571 creator A5002640004 @default.
- W2043500571 creator A5020738851 @default.
- W2043500571 creator A5035042552 @default.
- W2043500571 date "2011-07-28" @default.
- W2043500571 modified "2023-09-26" @default.
- W2043500571 title "Structures and properties of neutral gallium clusters: A theoretical investigation" @default.
- W2043500571 cites W1648535857 @default.
- W2043500571 cites W1981368803 @default.
- W2043500571 cites W1981914421 @default.
- W2043500571 cites W1984372486 @default.
- W2043500571 cites W1986685422 @default.
- W2043500571 cites W1986712009 @default.
- W2043500571 cites W1987085451 @default.
- W2043500571 cites W1988091937 @default.
- W2043500571 cites W1991838798 @default.
- W2043500571 cites W1993383767 @default.
- W2043500571 cites W2003609201 @default.
- W2043500571 cites W2009805637 @default.
- W2043500571 cites W2023390323 @default.
- W2043500571 cites W2032719166 @default.
- W2043500571 cites W2034796100 @default.
- W2043500571 cites W2039574885 @default.
- W2043500571 cites W2039666559 @default.
- W2043500571 cites W2041492852 @default.
- W2043500571 cites W2051390650 @default.
- W2043500571 cites W2051796795 @default.
- W2043500571 cites W2056964646 @default.
- W2043500571 cites W2064577912 @default.
- W2043500571 cites W2065173777 @default.
- W2043500571 cites W2070954147 @default.
- W2043500571 cites W2077729746 @default.
- W2043500571 cites W2079935930 @default.
- W2043500571 cites W2089603640 @default.
- W2043500571 cites W2092188627 @default.
- W2043500571 cites W2094974141 @default.
- W2043500571 cites W2096005073 @default.
- W2043500571 cites W2113988983 @default.
- W2043500571 cites W2119547517 @default.
- W2043500571 cites W2146727255 @default.
- W2043500571 cites W2162382924 @default.
- W2043500571 cites W2165131446 @default.
- W2043500571 cites W2334913438 @default.
- W2043500571 cites W2951339445 @default.
- W2043500571 doi "https://doi.org/10.1063/1.3615501" @default.
- W2043500571 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21806126" @default.
- W2043500571 hasPublicationYear "2011" @default.
- W2043500571 type Work @default.
- W2043500571 sameAs 2043500571 @default.
- W2043500571 citedByCount "40" @default.
- W2043500571 countsByYear W20435005712012 @default.
- W2043500571 countsByYear W20435005712013 @default.
- W2043500571 countsByYear W20435005712014 @default.
- W2043500571 countsByYear W20435005712015 @default.
- W2043500571 countsByYear W20435005712016 @default.
- W2043500571 countsByYear W20435005712017 @default.
- W2043500571 countsByYear W20435005712018 @default.
- W2043500571 countsByYear W20435005712019 @default.
- W2043500571 countsByYear W20435005712020 @default.
- W2043500571 countsByYear W20435005712021 @default.
- W2043500571 countsByYear W20435005712022 @default.
- W2043500571 countsByYear W20435005712023 @default.
- W2043500571 crossrefType "journal-article" @default.
- W2043500571 hasAuthorship W2043500571A5002640004 @default.
- W2043500571 hasAuthorship W2043500571A5020738851 @default.
- W2043500571 hasAuthorship W2043500571A5035042552 @default.
- W2043500571 hasConcept C102931765 @default.
- W2043500571 hasConcept C121332964 @default.
- W2043500571 hasConcept C147597530 @default.
- W2043500571 hasConcept C147789679 @default.
- W2043500571 hasConcept C152365726 @default.
- W2043500571 hasConcept C178790620 @default.
- W2043500571 hasConcept C181500209 @default.
- W2043500571 hasConcept C184779094 @default.
- W2043500571 hasConcept C185592680 @default.
- W2043500571 hasConcept C19637589 @default.
- W2043500571 hasConcept C2779546866 @default.
- W2043500571 hasConcept C32909587 @default.
- W2043500571 hasConcept C33062035 @default.
- W2043500571 hasConcept C550372918 @default.
- W2043500571 hasConcept C62396407 @default.
- W2043500571 hasConcept C65956243 @default.
- W2043500571 hasConcept C69523127 @default.
- W2043500571 hasConcept C8010536 @default.
- W2043500571 hasConceptScore W2043500571C102931765 @default.
- W2043500571 hasConceptScore W2043500571C121332964 @default.
- W2043500571 hasConceptScore W2043500571C147597530 @default.
- W2043500571 hasConceptScore W2043500571C147789679 @default.
- W2043500571 hasConceptScore W2043500571C152365726 @default.
- W2043500571 hasConceptScore W2043500571C178790620 @default.
- W2043500571 hasConceptScore W2043500571C181500209 @default.
- W2043500571 hasConceptScore W2043500571C184779094 @default.
- W2043500571 hasConceptScore W2043500571C185592680 @default.
- W2043500571 hasConceptScore W2043500571C19637589 @default.
- W2043500571 hasConceptScore W2043500571C2779546866 @default.
- W2043500571 hasConceptScore W2043500571C32909587 @default.
- W2043500571 hasConceptScore W2043500571C33062035 @default.