کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1864199 1530584 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study on mechanical and electron-transport properties of conjugated molecular junctions with carboxylic or methyl sulfide links
ترجمه فارسی عنوان
مطالعه نظری بر خواص مکانیکی و الکترونی انتقال مولکول های کنژوگه با ارتباطات کربوکسیلیک و متیل سولفید
کلمات کلیدی
اتصال مولکولی متصل، پایداری مکانیکی، اموال حمل و نقل الکترونیکی، پایانه های کربوکسیلیک و متیل سولفید
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک و نجوم (عمومی)
چکیده انگلیسی


• We compute stretching process and rupture force of molecular junction.
• We explain why the rupture forces of two junctions are comparable.
• We computed conductance as the function of electrode distance.
• We explained difference conductivity of different molecular junctions.
• We elucidate the problem that existed in the experiment conclusion.

The mechanical and electronic transport properties of 4-(methylthio)benzoic acid (M1), 1,4-bis(methylthio) benzene (M2) and methyl 4-(methylthio)benzoate (M3) molecular junctions are studied employing density functional theory and elastic scattering Green's function method. The numerical results show that the rupture force of M1 and M2 junctions are both about 0.6±0.1 nN0.6±0.1 nN as experiment probed, which is much smaller than the force to break COO−–Au bond. The COO− group strongly influenced on M1 molecular junction and further strengthened SMe–Au bond at the other end of the junction. The M3 junction is less stable because the CH3 group linked to COO group destroyed the mechanical stability of COO–Au connection. The conductance of M2 junction is about an order larger than that of M1 junction as the experiment probed. The less stable feature of M3 junction leads the absence of conductive peak.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 378, Issues 18–19, 28 March 2014, Pages 1290–1295
نویسندگان
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