Kinetic Monte Carlo simulations for the submonolayer growth of homoepitaxial SrTiO 3 thin films

Micro & nano letters

article

Lirong Huang¹ 

[1] School of Information Technology and Management, Hunan University of Finance and Economics

关键词: strontium compounds;    Monte Carlo methods;    ferroelectric thin films;    island structure;    epitaxial growth;    epitaxial layers;    perovskite ferroelectric thin films;    incident kinetic energy;    submonolayer STO thin films growth;    kinetic Monte Carlo simulations;    homoepitaxial films;    computer simulation;    substrate temperature;    deposition rate;    island density;    bonding ratio;    SrTiO3;   

DOI  :  10.1049/mnl.2018.5196

学科分类：计算机科学（综合）

来源: Wiley

【 摘 要 】

2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by measurements of  their  physical properties.  The synthesized compounds had been screened for their, in vitro  preliminary antimicrobial activity against three Gram-positive bacteria: (Staph. aureus, Micrococcus luteus and  Bacillus subtilis) and three Gram-negative bacteria : (Pseud.aeruginosa, E.coli and  Proteus mirabilis) ,and two fungal strains(Candida albicans and Candida glabrata ), using a minimum  inhibitory concentration (MIC) of 100 µg\ml of  test compound, by  well diffusion method.  The derivatives showed moderate antibacterial activity against Gram-positive Staphylococcus aureus and Bacillus subtilis & high antifungal activity against Candida glabrata and Candida albicans. Computational study was performed to calculate some of thermodynamic parameters by using density functional theory (DFT).

【 授权许可】

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