Matches in SemOpenAlex for { <https://semopenalex.org/work/W1176755638> ?p ?o ?g. }
- W1176755638 endingPage "165" @default.
- W1176755638 startingPage "159" @default.
- W1176755638 abstract "CASSCF optimizations combined with MRMP2 single point calculations were performed in the investigation of the C(100) and C(100) + As systems in order to model the interaction of an arsenic atom with carbon dimers on the C(100) diamond surface. To evaluate border effects on the calculated properties, different sizes of molecular clusters, C15H16(As) and C292H120(As), associated, respectively, with different approaches, QM and QM/MM, were used. An energetic description of minima structures found at the C(100) surface upon As binding is described for doublet and quartet PESs, and the geometric parameters were discussed. Binding energies were estimated for the global minimum on each PES. Overall results obtained with the larger cluster model are more reliable and should be explored on extensions of this study to diffusion and insertion processes." @default.
- W1176755638 created "2016-06-24" @default.
- W1176755638 creator A5024929023 @default.
- W1176755638 creator A5070206115 @default.
- W1176755638 date "2015-11-01" @default.
- W1176755638 modified "2023-10-16" @default.
- W1176755638 title "CASSCF and MRMP2 investigation of the interaction of arsenic adatoms with carbon dimers on the diamond (100)-2 × 1 surface" @default.
- W1176755638 cites W1965867895 @default.
- W1176755638 cites W1965963229 @default.
- W1176755638 cites W1973782002 @default.
- W1176755638 cites W1975678350 @default.
- W1176755638 cites W1977145796 @default.
- W1176755638 cites W1980988661 @default.
- W1176755638 cites W1981624125 @default.
- W1176755638 cites W1985904625 @default.
- W1176755638 cites W1988339217 @default.
- W1176755638 cites W1989030968 @default.
- W1176755638 cites W1993007154 @default.
- W1176755638 cites W1995105129 @default.
- W1176755638 cites W1998611317 @default.
- W1176755638 cites W2003498250 @default.
- W1176755638 cites W2003551738 @default.
- W1176755638 cites W2011851329 @default.
- W1176755638 cites W2021303295 @default.
- W1176755638 cites W2021871210 @default.
- W1176755638 cites W2022950330 @default.
- W1176755638 cites W2041823671 @default.
- W1176755638 cites W2043944836 @default.
- W1176755638 cites W2044940178 @default.
- W1176755638 cites W2046412723 @default.
- W1176755638 cites W2051707493 @default.
- W1176755638 cites W2051947702 @default.
- W1176755638 cites W2052188332 @default.
- W1176755638 cites W2053744228 @default.
- W1176755638 cites W2055900688 @default.
- W1176755638 cites W2063622499 @default.
- W1176755638 cites W2065905268 @default.
- W1176755638 cites W2069543550 @default.
- W1176755638 cites W2070000916 @default.
- W1176755638 cites W2080079019 @default.
- W1176755638 cites W2082029412 @default.
- W1176755638 cites W2090534966 @default.
- W1176755638 cites W2090765455 @default.
- W1176755638 cites W2090812834 @default.
- W1176755638 cites W2094466638 @default.
- W1176755638 cites W2094642658 @default.
- W1176755638 cites W2100030276 @default.
- W1176755638 cites W2100456799 @default.
- W1176755638 cites W2128172847 @default.
- W1176755638 cites W2133621311 @default.
- W1176755638 cites W2134729831 @default.
- W1176755638 cites W2150069336 @default.
- W1176755638 cites W2152821082 @default.
- W1176755638 cites W2158136494 @default.
- W1176755638 cites W2314803754 @default.
- W1176755638 cites W3100806243 @default.
- W1176755638 cites W1985625087 @default.
- W1176755638 doi "https://doi.org/10.1016/j.susc.2015.06.018" @default.
- W1176755638 hasPublicationYear "2015" @default.
- W1176755638 type Work @default.
- W1176755638 sameAs 1176755638 @default.
- W1176755638 citedByCount "4" @default.
- W1176755638 countsByYear W11767556382016 @default.
- W1176755638 countsByYear W11767556382017 @default.
- W1176755638 countsByYear W11767556382018 @default.
- W1176755638 countsByYear W11767556382019 @default.
- W1176755638 crossrefType "journal-article" @default.
- W1176755638 hasAuthorship W1176755638A5024929023 @default.
- W1176755638 hasAuthorship W1176755638A5070206115 @default.
- W1176755638 hasConcept C104779481 @default.
- W1176755638 hasConcept C121332964 @default.
- W1176755638 hasConcept C134306372 @default.
- W1176755638 hasConcept C140205800 @default.
- W1176755638 hasConcept C147597530 @default.
- W1176755638 hasConcept C147789679 @default.
- W1176755638 hasConcept C149635348 @default.
- W1176755638 hasConcept C150394285 @default.
- W1176755638 hasConcept C159467904 @default.
- W1176755638 hasConcept C159985019 @default.
- W1176755638 hasConcept C164866538 @default.
- W1176755638 hasConcept C178790620 @default.
- W1176755638 hasConcept C184779094 @default.
- W1176755638 hasConcept C185592680 @default.
- W1176755638 hasConcept C186633575 @default.
- W1176755638 hasConcept C192562407 @default.
- W1176755638 hasConcept C199360897 @default.
- W1176755638 hasConcept C2524010 @default.
- W1176755638 hasConcept C2776799497 @default.
- W1176755638 hasConcept C2776921476 @default.
- W1176755638 hasConcept C2780263894 @default.
- W1176755638 hasConcept C2993252241 @default.
- W1176755638 hasConcept C33923547 @default.
- W1176755638 hasConcept C41008148 @default.
- W1176755638 hasConcept C41999313 @default.
- W1176755638 hasConcept C502230775 @default.
- W1176755638 hasConcept C58312451 @default.
- W1176755638 hasConcept C93282013 @default.
- W1176755638 hasConceptScore W1176755638C104779481 @default.