Yazar "Yortanlı, Merve" için listeleme
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Altın yüzeylerinde kendiliğinden kurulan organik nanoyapıların dispersif düzeltilmiş yoğunluk fonksiyoneli incelemesi
Yortanlı, Merve (Balıkesir Üniversitesi Fen Bilimleri Enstitüsü, 2018)Zincir uzunluğu 10 karbona kadar olan alkentiyol moleküllerinin altın (111) yüzeyinde fiziksel adsorpsiyonu ve kemisorpsiyonu yoğunluk fonksiyoneli teorisi (DFT) hesaplamaları ile incelendi. Alkentiyollerin altın üzerinde ... -
Altın, Grafen ve Alkantiyol hetero katmanlı süper örgülerin yapısal ve elektronik özellikleri
Yortanlı, Merve (Balıkesir Üniversitesi Sosyal Bilimler Enstitüsü, 2023)Bu çalışmada grafenin Au(111) yüzeyinde dönme açısına bağlı olarak oluşan ortak süper örgüleri standart ve dispersif düzeltilmiş yoğunluk fonksiyoneli teorisi (DFT) hesaplamaları kullanılarak ilk defa belirlendi. Bu ... -
Carboxyl- and amine-functionalized carboranethiol SAMs on Au(111): A dispersion-corrected density functional theory study
Yortanlı, Merve; Mete, Ersen (Amer Physical Soc, 2020)The morphological and electronic properties of isolated and monolayer phases of carboxyl- and amine-functionalized carboranethiols on unreconstructed Au(111) were determined using density functional theory calculations ... -
Common surface structures of graphene and Au(111): The effect of rotational angle on adsorption and electronic properties
Yortanlı, Merve; Mete, Ersen (Amer Inst Physics, 2019)Graphene adsorption on the Au(111) surface was explored to identify its common surface structures by means of van der Waals corrected density functional theory calculations. The alignment of graphene in the form of certain ... -
Functional group effects on the electrochemical properties of carboranethiol monolayers on Au(111) as studied by density functional theory: Implications for organic electronics
Yortanlı, Merve; Danışman, M. Fatih; Mete, Ersen (Amer Chemical Soc, 2022)Positional isomers of dicarba-closo-dodecaboranethiols with various functional groups (−NO2, −CHO, −CONH2, −F, −Cl, and −OH) were considered on Au(111) forming (3 × 3) and (5 × 5) structures. Dispersion corrected density ... -
Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties
Al, Selgin; Yortanlı, Merve; Mete, Ersen (Pergamon-Elsevier Science Ltd, 2020)Hydrogen storage is a critical step for commercialisation of hydrogen consumed energy production. Among other storage methods, solid state storage of hydrogen attracts much attention and requires extensive research. This ... -
A van der waals dft study of chain length dependence of alkanethiol adsorption on au(111): physisorption vs. chemisorption
Mete, Ersen; Yortanlı, Merve; Danışman, Mehmet Fatih (Royal Soc Chemistry, 2017)The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. ...
