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• W2578897274 abstract "In this contribution, we propose a systematic and accurate theoretical methodology to describe the elementary physical processes occurring in sputtering discharges, generating a carbon-containing plasma in which medium size clusters are growing (Cn, n < 10). At this stage, we performed density functional calculations to analyse the energetics of many neutral and anionic carbon clusters configurations. We use a wide range exchange-correlation functional (PBE, PBE0, B3LYP, CAMB3LYP, M06-2X and HSE06) with aug-cc-PVDZ basis sets to study the relative stability between linear and cyclic structures. These results show that this relative stability between both depends on the exchange-correlation corrections. For neutral carbon cluster size n < 10, the most stable structures are linear for odd values of n and cyclic for even values. For anions, the most stable geometries remain linear irrespective of the cluster size. In both cases, the free energy per carbon atom increases in function of the size. The same results were found in the literature using B3LYP functional. According to these preliminary results, the Meta hybrid GGA functional M06-2X is chosen to explore the relative stabilities of different neutral and anion clusters configurations of Cn, for n ⩽ 6. Other stable isomers are found. Otherwise inter conversion between the most stable isomers have been performed and the growing process of carbon clusters by addition of C or C2 are also present here. The results show that the C2 is more favourable for anions while there is a competition between C and C2 for neutral clusters." @default.
• W2578897274 created "2017-01-26" @default.
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• W2578897274 date "2017-02-01" @default.
• W2578897274 modified "2023-10-18" @default.
• W2578897274 title "Structural stability and growth mechanism of neutral and anionic small carbon clusters: Density functional study" @default.
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• W2578897274 doi "https://doi.org/10.1016/j.comptc.2017.01.012" @default.
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