Study on the electronic structure of Cr- and Ni-doped fullerenes upon adsorption of adenine: A comprehensive DFT calculation
Tài liệu tham khảo
Yang, 2015, Recent trends in carbon nanomaterial-based electrochemical sensors for biomolecules: a review, Anal. Chim. Acta, 887, 17, 10.1016/j.aca.2015.05.049
RoyChoudhury, 2016, Recent advances in metamaterial split-ring-resonator circuits as biosensors and therapeutic agents, Biosens. Bioelectron., 86, 595, 10.1016/j.bios.2016.07.020
Artiles, 2011, Graphene-based hybrid materials and devices for biosensing, Adv. Drug Deliv. Rev., 63, 1352, 10.1016/j.addr.2011.07.005
Hansen, 1994, Synthesis of peptide nucleic acid monomers containing the four natural nucleobases: thymine, cytosine, adenine, and guanine and their oligomerization, J. Organomet. Chem., 59, 5767
Furukawa, 2007, Geometrical characterization of adenine and guanine on Cu (110) by NEXAFS, XPS, and DFT calculation, Surf. Sci., 601, 5433, 10.1016/j.susc.2007.09.009
Rauls, 2008, DFT calculations of adenine adsorption on coin metal (110) surfaces, Surf. Sci., 602, 2170, 10.1016/j.susc.2008.04.029
Pagliai, 2012, SERS, XPS, and DFT study of adenine adsorption on silver and gold surfaces, J. Phys. Chem. Lett., 3, 242, 10.1021/jz201526v
Ramraj, 2010, Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes, Chem. Phys. Lett., 484, 295, 10.1016/j.cplett.2009.11.068
Gholami, 2016, Adsorption of adenine on the surface of Nickel-decorated graphene: a DFT study, J. Alloys Compd., 686, 662, 10.1016/j.jallcom.2016.06.097
Aghaei, 2016, A theoretical study of gas adsorption on silicene nanoribbons and its application in a highly sensitive molecule sensor, RSC Adv., 6, 94417, 10.1039/C6RA21293J
Yang, 2016, First-principles study of sulfur dioxide sensor based on phosphorenes, IEEE Electron Device Lett., 37, 660, 10.1109/LED.2016.2543243
Song, 2005, Ab initio study of base-functionalized single walled carbon nanotubes, Chem. Phys. Lett., 415, 183, 10.1016/j.cplett.2005.08.150
Shtogun, 2007, Adsorption of adenine and thymine and their radicals on single-wall carbon nanotubes, J. Phys. Chem. C, 111, 18174, 10.1021/jp074270g
Shukla, 2010, Density functional theory investigation of interaction of zigzag (7, 0) single-walled carbon nanotube with Watson–Crick DNA base pairs, Chem. Phys. Lett., 496, 128, 10.1016/j.cplett.2010.07.042
Peyghan, 2013, A first-principles study of the adsorption behavior of CO on Al-and Ga-doped single-walled BN nanotubes, Appl. Surf. Sci., 270, 25, 10.1016/j.apsusc.2012.12.008
Baei, 2014, A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages, Phys. B Condens. Matter, 444, 6, 10.1016/j.physb.2014.03.013
Rad, 2016, Study on the structure and electronic property of adsorbed guanine on aluminum doped graphene: first principles calculations, Curr. Appl. Phys., 16, 527, 10.1016/j.cap.2016.02.004
Rad, 2016, A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages, J. Alloys Compd., 672, 161, 10.1016/j.jallcom.2016.02.139
Rad, 2016, Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study, Vacuum, 131, 135, 10.1016/j.vacuum.2016.06.012
Rad, 2016, Study on the surface interaction of Furan with X12Y12 (X=B, Al, and Y=N, P) semiconductors: DFT calculations, Heteroat. Chem., 27, 316, 10.1002/hc.21342
Rad, 2017, Application of pristine and Ni-decorated B12P12 nano-clusters as superior media for acetylene and ethylene adsorption: DFT calculations, Comput. Theor. Chem., 1109, 1, 10.1016/j.comptc.2017.03.030
Prinzbach, 2000, Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C20, Nature, 407, 60, 10.1038/35024037
Wang, 2001, A new carbon solid made of the world's smallest caged fullerene C20, Phys. Lett. A, 280, 351, 10.1016/S0375-9601(00)00847-1
Iqbal, 2003, Evidence for a solid phase of dodecahedral C20, Eur. Phys. J. B, 31, 509, 10.1140/epjb/e2003-00060-4
An, 2011, Geometrical and electronic properties of the clusters of C20 cage doped with alkali metal atoms, J. Clust. Sci., 22, 31, 10.1007/s10876-011-0354-x
An, 2010, First-principles study of transport properties of endohedral Li@ C20 metallofullerene, Curr. Appl. Phys., 10, 260, 10.1016/j.cap.2009.06.003
Tian, 2011, Transformation mechanism of a H2 molecule from physisorption to chemisorption in pristine and B-doped C20 fullerenes, Chem. Phys. Lett., 511, 393, 10.1016/j.cplett.2011.06.083
Baei, 2014, Formation and electronic structure of C20 fullerene transition metal clusters, Monatsh. Chem., 145, 1401, 10.1007/s00706-014-1218-5
Aghaei, 2016, Edge functionalization and doping effects on the stability, electronic and magnetic properties of silicene nanoribbons, RSC Adv., 6, 17046, 10.1039/C5RA26107D
Monshi, 2017, Edge functionalized germanene nanoribbons: impact on electronic and magnetic properties, RSC Adv., 7, 18900, 10.1039/C6RA25083A
Chai, 2008, Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections, Phys. Chem. Chem. Phys., 10, 6615, 10.1039/b810189b
Frisch, 2009
Kazemi, 2017, Sulfur mustard gas adsorption on ZnO fullerene-like nanocage: quantum chemical calculations, Superlattice. Microst., 106, 122, 10.1016/j.spmi.2017.03.046
Deng, 2004, New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation, Phys. Rev. Lett., 92, 166103, 10.1103/PhysRevLett.92.166103
Rad, 2017, DFT study on the adsorption of diethyl, ethyl methyl, and dimethyl ethers on the surface of gallium doped graphene, Appl. Surf. Sci., 401, 156, 10.1016/j.apsusc.2016.12.247
Rad, 2017, Study of dimethyl ester interaction on the surface of Ga-doped graphene: application of density functional theory, J. Mol. Liq., 229, 1, 10.1016/j.molliq.2016.12.046
Perdew, 1996, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B, 54, 16533, 10.1103/PhysRevB.54.16533
Boys, 1970, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol. Phys., 19, 553, 10.1080/00268977000101561
Parr, 1999, Electrophilicity index, J. Am. Chem. Soc., 121, 1922, 10.1021/ja983494x
Koopmans, 1933, Ordering of wave functions and eigenenergies to the individual electrons of an atom, Physica, 1, 104, 10.1016/S0031-8914(34)90011-2