Exploring the interaction between the boron nitride nanotube and biological molecules
نویسنده
چکیده
Article history: Received 26 January 2010 Received in revised form 17 July 2010 Accepted 28 July 2010 Available online 10 August 2010
منابع مشابه
Quantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube
To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...
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عنوان ژورنال:
- Computer Physics Communications
دوره 182 شماره
صفحات -
تاریخ انتشار 2011