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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Azizi, Elmira Tehrani, Zahra Aliakbar Jamshidi, Zahra |
| Description | Country affiliation: Iran Author Affiliation: Azizi E ( Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14335-186, Tehran, Iran.); Tehrani ZA ( Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14335-186, Tehran, Iran.); Jamshidi Z ( Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14335-186, Tehran, Iran. Electronic address: jamshidi@ccerci.ac.ir.) |
| Abstract | The interactions of gold atom and clusters (Au2 and Au3) with the active sites of graphyne (GY) have been investigated using density functional theory (PBE, PBE-D3, and B3LYP-D3). In order to compare performance of DFT functional (BP86, PBE, TPSSh, B3LYP, PBE-D3, TPSSh-D3, and B3LYP-D3), the interactions of Au2 with various functional groups such as -sp, -sp(2) and aromatic sp(2) carbon atoms, -sp, -sp(2) and aromatic sp(2)-bonds have been investigated and also compared with the ab initio MP2 results. Additionally, the nature of interactions for graphyne-Au2 complexes are interpreted by means of the natural bond orbital (NBO), the quantum theory of atoms in molecules (QTAIM) and energy decomposition analysis (EDA) and compared with those of related graphene-Au2. This study suggests that graphyne shows complex behavior in comparison to those of graphene and could also be useful in modeling of the next generation electronic devices. |
| File Format | HTM / HTML |
| ISSN | 10933263 |
| Journal | Journal of Molecular Graphics and Modelling |
| Volume Number | 54 |
| e-ISSN | 18734243 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-11-01 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Molecular Biology Gold Chemistry Graphite Hydrogen Bonding Models, Molecular Journal Article Research Support, Non-u.s. Gov't |
| Content Type | Text |
| Resource Type | Article |
| Subject | Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry |
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