Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12]
<p>Although it has been predicted that boron nitride clusters (i.e., B<em><sub>i</sub></em>N<em><sub>i</sub></em>, <em>i</em> = 12-24) are capable of forming stable periodic structures, little is known about the electronic and vibrati...
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| Format: | Article |
| Language: | English |
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Universidad San Francisco de Quito USFQ
2013-04-01
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| Series: | ACI Avances en Ciencias e Ingenierías |
| Subjects: | |
| Online Access: | http://revistas.usfq.edu.ec/index.php/avances/article/view/111 |
| _version_ | 1797282265584107520 |
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| author | Víctor Posligua Cesar H. Zambrano Fernando Javier Torres |
| author_facet | Víctor Posligua Cesar H. Zambrano Fernando Javier Torres |
| author_sort | Víctor Posligua |
| collection | DOAJ |
| description | <p>Although it has been predicted that boron nitride clusters (i.e., B<em><sub>i</sub></em>N<em><sub>i</sub></em>, <em>i</em> = 12-24) are capable of forming stable periodic structures, little is known about the electronic and vibrational properties of these solids. In this work, a quantum mechanical study of the B<sub>12</sub>N<sub>12</sub> system using periodic models is presented to theoretically characterize this material and determine its potential applications such as the ability to absorb guest molecules such as molecular hydrogen. All the calculations were performed with the program CRYSTAL09 using the B3LYP (HF-DFT hybrid functional) and a localized Gaussian-type basis set of different flexibility. Electrostatic potential maps of different planes of the B<sub>12</sub>N<sub>12</sub> system showed that the crystalline structure has sites capable of hosting molecular species due to their low electron density. Moreover, the computed vibrational frequencies allowed the identification of well-defined zones of the IR-spectrum of this solid.</p> |
| first_indexed | 2024-03-07T17:10:23Z |
| format | Article |
| id | doaj.art-0a5e5b970a1e4130bf3226737405a626 |
| institution | Directory Open Access Journal |
| issn | 1390-5384 2528-7788 |
| language | English |
| last_indexed | 2024-03-07T17:10:23Z |
| publishDate | 2013-04-01 |
| publisher | Universidad San Francisco de Quito USFQ |
| record_format | Article |
| series | ACI Avances en Ciencias e Ingenierías |
| spelling | doaj.art-0a5e5b970a1e4130bf3226737405a6262024-03-03T01:02:39ZengUniversidad San Francisco de Quito USFQACI Avances en Ciencias e Ingenierías1390-53842528-77882013-04-015110.18272/aci.v5i1.111111Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12]Víctor Posligua0Cesar H. Zambrano1Fernando Javier Torres2Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas (GETNano)Universidad San Francisco de QuitoUniversidad San Francisco de Quito<p>Although it has been predicted that boron nitride clusters (i.e., B<em><sub>i</sub></em>N<em><sub>i</sub></em>, <em>i</em> = 12-24) are capable of forming stable periodic structures, little is known about the electronic and vibrational properties of these solids. In this work, a quantum mechanical study of the B<sub>12</sub>N<sub>12</sub> system using periodic models is presented to theoretically characterize this material and determine its potential applications such as the ability to absorb guest molecules such as molecular hydrogen. All the calculations were performed with the program CRYSTAL09 using the B3LYP (HF-DFT hybrid functional) and a localized Gaussian-type basis set of different flexibility. Electrostatic potential maps of different planes of the B<sub>12</sub>N<sub>12</sub> system showed that the crystalline structure has sites capable of hosting molecular species due to their low electron density. Moreover, the computed vibrational frequencies allowed the identification of well-defined zones of the IR-spectrum of this solid.</p>http://revistas.usfq.edu.ec/index.php/avances/article/view/111B_12N_12H_2 storageclusters de nitruro de boroestructuras periódicas |
| spellingShingle | Víctor Posligua Cesar H. Zambrano Fernando Javier Torres Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12] ACI Avances en Ciencias e Ingenierías B_12N_12 H_2 storage clusters de nitruro de boro estructuras periódicas |
| title | Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12] |
| title_full | Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12] |
| title_fullStr | Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12] |
| title_full_unstemmed | Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12] |
| title_short | Theoretical Quantum-mechanic study of crystals formed by Boron Nitride nanoclusters [B<sub><em>i</em></sub>N<sub><em>i</em></sub>, <em>i</em> = 12] |
| title_sort | theoretical quantum mechanic study of crystals formed by boron nitride nanoclusters b sub em i em sub n sub em i em sub em i em 12 |
| topic | B_12N_12 H_2 storage clusters de nitruro de boro estructuras periódicas |
| url | http://revistas.usfq.edu.ec/index.php/avances/article/view/111 |
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