Structural Patterns Arising during Synthetic Growth of Fullerene-Like Sulfocarbide

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• 作者：Cecilia Goyenola ; Sven Stafstr枚m ; Lars Hultman ; and Gueorgui K. Gueorguiev
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：October 4, 2012
• 年：2012
• 卷：116
• 期：39
• 页码：21124-21131
• 全文大小：417K
• 年卷期：v.116,no.39(October 4, 2012)
• ISSN：1932-7455

文摘

Carbon-based fullerene-like (FL) solid compounds are a new class of materials with extraordinary mechanical properties, which can be tuned by the dopant choice and its concentration. In this work, FL sulfocarbide (CS_x) was studied by DFT simulations during synthetic growth with C_mS_n (m, n 鈮?2). The energetic and structural effects of S atoms at C sites in a graphene-like network were addressed by geometry optimizations and cohesive energy calculations. Results showed that for S concentrations lower than 10 at. %, smoothly bent pure hexagonal networks predominate. For higher S concentrations, the higher defect concentration leads to stronger deformation of the graphene-like sheets. It was determined that FL-CS_x is well-structured (not amorphous) for S contents between 10 and 20 at. %. In contrast to other FL materials, bond rotation mechanisms are not expected to play any significant role during FL-CS_x formation, and cross-linking sites are less frequent and may be assimilated in the planar structure during growth. Both quasi-planar networks and cage-like conformations were found to form during the synthetic growth of CS_x. The detailed analysis of how CS_x structural patterns form during its synthetic growth provides a realistic picture for the deposition of this novel compound by magnetron sputtering.