Theoretical insights into the adsorption behavior of CO molecules on the pure and Vn-doped BN nanotubes
Authors
Abstract:
Interaction of pure and Vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with CO molecules was studied using B3LYP/6-311++G(d) theoretical level. Substituting V instead of B atoms, increased the reactivity of nanotube. From the results, the complex stability depends on the direction and the number of the CO molecules interacted with the nanotube. In this work, the quantum molecular descriptors were used for the investigation of boron nitride nanotube reactivity to CO molecules both in the gas phase and in the solution. Also, the influence of the diameter of the nanotube on the electronic properties of the complexes was investigated. The charge transfer in complexes was calculated with NBO analysis. It is expected that Vn-doped nanotubes can be considered as a detector of CO gas molecules.
similar resources
Theoretical insights into the encapsulation of anticancer Oxaliplatin drug into single walled carbon nanotubes
The present work was an attempt to evaluate the potentialities of using SWCNTs as nanovectors for drug delivery of anticancer drug Oxaliplatin. First-principles van der Waals density functional (vdW-DF) calculations are used to investigate the incorporation of oxaliplatin inside the typical semiconducting and metallic single wall carbon nanotubes with various diameters (SWCNTs). Adsorption ener...
full textan inverstigation into the shrinkage behavior (kinetics) of microfilled hybrid and nano dental composites
چکیده ندارد.
15 صفحه اولthe study of practical and theoretical foundation of credit risk and its coverage
پس از بررسی هر کدام از فاکتورهای نوع صنعت, نوع ضمانت نامه, نرخ بهره , نرخ تورم, ریسک اعتباری کشورها, کارمزد, ریکاوری, gdp, پوشش و وثیقه بر ریسک اعتباری صندوق ضمانت صادرات ایران مشخص گردید که همه فاکتورها به استثنای ریسک اعتباری کشورها و کارمزد بقیه فاکتورها رابطه معناداری با ریسک اعتباری دارند در ضمن نرخ بهره , نرخ تورم, ریکاوری, و نوع صنعت و ریسک کشورها اثر عکس روی ریسک اعتباری داردو پوشش, وثی...
15 صفحه اولon translation of phatic communion and socio-cultural relationships between the characters of the novels
phatic communion is a cultural concept which differs across cultures. according to hofstede (2001), the u.s. tends to have individualistic culture; however, asian countries tend to have collectivistic cultures. these cultures view phatic communion differently. in individualistic cultures like u.s., phatic communion reflects speakers’ socio-cultural relationships in conversations. to see whether...
15 صفحه اولthe impact of attending efl classes on the level of depression of iranian female learners and their attributional complexity
می توان گفت واقعیت چند لایه ا ی کلاس های زبان انگلیسی بسیار حائز اهمیت است، زیرا عواطف و بینش های زبان آموزان تحت تاثیر قرار می گیرد. در پژوهش پیش رو، گفته می شود که دبیران با در پیش گرفتن رویکرد فرا-انسانگرایی ، قادرند در زندگی دانش آموزانشان نقش مهمی را ایفا سازند. بر اساس گفته ی ویلیامز و بردن (2000)، برای کرل راجرز، یکی از بنیان گذاران رویکرد انسانگرایی ، یادگیری بر مبنای تجربه، نوعی از یاد...
on the relationship between using discourse markers and the quality of expository and argumentative academic writing of iranian english majors
the aim of the present study was to investigate the frequency and the type of discourse markers used in the argumentative and expository writings of iranian efl learners and the differences between these text features in the two essay genres. the study also aimed at examining the influence of the use of discourse markers on the participants’ writing quality. to this end the discourse markers us...
15 صفحه اولMy Resources
Journal title
volume 11 issue 3
pages 248- 257
publication date 2020-07-01
By following a journal you will be notified via email when a new issue of this journal is published.
Hosted on Doprax cloud platform doprax.com
copyright © 2015-2023