Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2
文献信息
Marta Corno, Claudia Busco, Bartolomeo Civalleri, Piero Ugliengo
Structural and vibrational features of hexagonal hydroxyapatite HA [Ca10(PO4)6(OH)2, space group P63] are computed ab initio within a periodic approach using the CRYSTAL03 program and the B3LYP hybrid functional with a Gaussian-type basis set of polarized double zeta quality. Experimental lattice parameters and internal coordinates have been fully optimized and the final structure characterized by means of its band structure, density of states and Mulliken analysis. The full B3LYP harmonic vibrational spectrum of HA at Γ point has also been computed and compares well with the available experimental IR and Raman data. Nevertheless, the presence of one negative frequency in the computed spectrum shows that, within the hexagonal symmetry imposed by the P63 group, the structure is a saddle point. This is at variance with the monoclinic structure (under P21/b space group), which has been computed, with the same approach, to be a minimum of 17 kJ mol−1 (per unit cell) more stable than the corresponding hexagonal HA structure.
相关文献
The stabilization of charged states at phenazine-like units in polyaniline under p-doping: an in situATR-FTIR spectroelectrochemical study
Evgenia Dmitrieva, Lothar Dunsch
DOI: 10.1039/C0CP01264E
2D silver nanocrystal ordering modulated by various substrates and revealed using oxygen plasma treatment
Emilie Klecha, Imad Arfaoui, Johannes Richardi, Dorothée Ingert, Marie-Paule Pileni
DOI: 10.1039/C0CP01237H
Constructing hybrid films of conjugated oligomers and gold nanoparticles for efficient photoelectronic properties
Xiaofeng Liu, Ji'en Yang, Chunjie Zhou, Xiaodong Yin, Huibiao Liu, Yongjun Li, Yuliang Li
DOI: 10.1039/C0CP01116A
Simple synthesis of Pd–Fe3O4 heterodimer nanocrystals and their application as a magnetically recyclable catalyst for Suzuki cross-coupling reactions
Youngjin Jang, Jooyoung Chung, Seyoung Kim, Samuel Woojoo Jun, Byung Hyo Kim, Dong Won Lee, B. Moon Kim, Taeghwan Hyeon
DOI: 10.1039/C0CP01680B
Improved light olefin yield from methyl bromide coupling over modified SAPO-34 molecular sieves
Aihua Zhang, Shouli Sun, Zachary J. A. Komon, Neil Osterwalder, Sagar Gadewar, Peter Stoimenov, Daniel J. Auerbach, Galen D. Stucky, Eric W. McFarland
DOI: 10.1039/C0CP01985B
Enhanced photocatalytic activity of mesoporous TiO2 aggregates by embedding carbon nanotubes as electron-transfer channel
Jiaguo Yu, Tingting Ma, Shengwei Liu
DOI: 10.1039/C0CP01139H
Electronic interactions within composites of polyanilines formed under acidic and alkaline conditions. Conductivity, ESR, Raman, UV-vis and fluorescence studies
L. Dennany, P. C. Innis, S. T. McGovern, G. G. Wallace, Robert J. Forster
DOI: 10.1039/C0CP00699H
Conversion of methanol over 10-ring zeolites with differing volumes at channel intersections: comparison of TNU-9, IM-5, ZSM-11 and ZSM-5
Francesca Bleken, Wegard Skistad, Katia Barbera, Marina Kustova, Silvia Bordiga, Pablo Beato, Karl Petter Lillerud, Stian Svelle, Unni Olsbye
DOI: 10.1039/C0CP01982H
Effect of substituents on redox, spectroscopic and structural properties of conjugated diaryltetrazines—a combined experimental and theoretical study
Ewa Kurach, David Djurado, Jan Rimarčik, Aleksandra Kornet, Marek Wlostowski, Vladimir Lukeš, Jacques Pécaut, Malgorzata Zagorska, Adam Pron
DOI: 10.1039/C0CP01553A
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.









![9,9'-Spirobi[fluoren]-2-amine structure 9,9'-Spirobi[fluoren]-2-amine structure](https://cnstatic.chemtradehub.com/structs/118/118951-68-1-0d14.webp)
![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/870/870777-20-1-24ac.webp)


![2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure 2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure](https://cnstatic.chemtradehub.com/structs/115/1158749-79-1-81ee.webp)